Input File |
Description |
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Single point energies of multiple excited states with EOM-CCSD |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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SCF 6-31G(d) optimization of TS for HCN to HNC Performs finite difference hessian calculation. Then optimizes using previous orbitals for scf guess, in subsequent calculations. The last two displacements of the hessian break the plane of symemtry, This test confirms that only the reference geometry, with the correct symmetry, writes orbitals to disk. SCF will fail (ValidationError) otherwise. |
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External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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RKS Density Matrix based-Integral Screening Test for benzene |
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6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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apply linear fragmentation algorithm to a water cluster |
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Test computing values of basis functions (puream and non-puream) at points |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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LibXC density screening test. Tests empty, C-only, X-only and XC superfunctionals. ‘super_mix’ showcases how to use different screening values for X and C parts. SCF will fail or crash (nans) without screening! |
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6-31G** H2O+ Test CISD Energy Point |
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Tests SCF gradient in the presence of a dipole field |
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Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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Electrostatic potential and electric field evaluated on a grid around water. |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for HSG-18-dimer from the HSG database. |
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6-31G H2O Test for coverage |
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DC-06 calculation for the O2 molecule (triplet ground state). This performs geometry optimization using two-step and simultaneous solution of the response equations for the analytic gradient. |
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Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
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mtd/basis syntax examples |
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RKS Linear Exchange Algorithm test for benzene |
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Single point energies of multiple excited states with EOM-CCSD |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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Omega optimization for LRC functional wB97 on water |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction. |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Test FNO-DF-CCSD(T) energy |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. |
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Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format. |
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Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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apply linear fragmentation algorithm to a water cluster |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations. |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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MBIS calculation on NaCl |
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RHF orbitals and density for water. |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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td-camb3lyp with DiskDF and method/basis specification |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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RHF orbitals and density for water. |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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CASSCF/6-31G** energy point |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler. |
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6-31G H2O Test FCI Energy Point |
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routing check on lccd, lccsd, cepa(0). |
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CCSD dipole with user-specified basis set |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
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6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
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EOM-CC3/cc-pVTZ on H2O |
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RHF Density Matrix based-Integral Screening Test for water |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis. |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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OMP3 cc-pVDZ gradient for the NO radical |
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DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis. |
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Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core. |
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Water-Argon complex with ECP present; check of RHF Hessian |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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UHF Dipole Polarizability Test |
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Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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Water-Argon complex with ECP present; check of UHF Hessian |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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optimization with method defined via cbs |
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SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
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MBIS calculation on OH- (Expanded Arrays) |
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Analytic SVWN frequencies, compared to finite difference values |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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SCF STO-3G finite-difference tests |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
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Example potential energy surface scan and CP-correction for Ne2 |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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MOM excitation from LUMO HOMO+4 |
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RASCI/6-31G** H2O Energy Point |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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RHF Linear Exchange Algorithm test for water |
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Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
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SCF level shift on an ROHF computation |
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Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
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Test if the the guess read in the same basis converges. |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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Benzene Dimer DF-HF/cc-pVDZ |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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usapt example with empty beta due to frozen core |
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check all variety of options parsing |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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DFT Functional Test all values update for new BraggSlater radii |
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Spin-restricted DC-06 counterpart of dct1. |
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comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
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MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000) |
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updated dldf reference to new BraggSlater radii Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010) |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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check distributed driver is correctly passing function kwargs |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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test FCIDUMP functionality for rhf/uhf |
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Test individual integral objects for correctness. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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td-wb97x singlet excitation energies of methylene (tda) |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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Tests analytic CC2 gradients |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double. |
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SCF level shift on an RKS computation |
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File retention, docc, socc, and bond distances specified explicitly. |
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Optimize H2O HF/cc-pVDZ |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global. |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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MBIS calculation on ZnO |
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This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
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This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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DFT custom functional test |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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CASSCF/6-31G** energy point |
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EOM-CCSD/6-31g excited state transition data for water cation |
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FSAPT with external charge on dimer |
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OLCCD cc-pVDZ freqs for C2H2 |
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SCF level shift on a UHF computation |
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Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. Now also testing that CSX harvesting PSI variables correctly update ref_dft_2e/xc due to new BraggSlater radii |
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DF-MP2 frequency by difference of energies for H2O |
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Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy. |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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MBIS calculation on H2O |
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Test SCF dipole derivatives against old Psi3 reference values |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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check that methods can act on single atom |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
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Cholesky filter a complete basis |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods. |
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Similar to mints2, but using the BSE to specify the basis sets |
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MP2 with a PBE0 reference computation |
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MP3 cc-pVDZ gradient for the NO radical |
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Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
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6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
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Test G2 method for H2O |
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UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
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td-uhf test on triplet states of methylene (rpa) |
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MOM excitation from LUMO HOMO+3 |
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DFT JK on-disk test |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Extrapolated water energies - conventional integrals version |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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Extrapolated water energies - density-fitted version |
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Compute the dipole polarizability for water with custom basis set. |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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Second-order SCF convergnece: Benzene |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms. This tests both the ERI and ERF integrals. |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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DSD-PBEP86 S22 Ammonia test |
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Various extrapolated optimization methods for the H2 molecule |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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SAPT0(ROHF) open-shell computation of CN - Ne interaction energy First with jun-cc-pVDZ and density fitted integrals with ROHF Then with cc-pVDZ and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with ROHF. |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library. |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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MBIS calculation on H2O |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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OLCCD cc-pVDZ gradient for the NO radical |
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6-31G** H2O Test CISD Energy Point |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
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Water-Argon complex with ECP present; check of energies and forces. |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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H2 with tiny basis set, to test basis set parser’s handling of integers |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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SCF level shift on a CUHF computation |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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DCT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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ADIIS test case, from 10.1063/1.3304922 |
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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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This test case shows an example of running the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008 |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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DCT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms. |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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Gradient regularized asymptotic correction (GRAC) test. |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk. |
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td-camb3lyp with DiskDF and method/basis specification |
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Extrapolated water energies |
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The multiple guesses for DCT amplitudes for ODC-12. |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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DFT Functional Test |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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CASSCF/6-31G** energy point |
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External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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CASSCF/6-31G** energy point |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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All-electron MP2 6-31G** geometry optimization of water |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type. |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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cc-pvdz H2O Test ACPF Energy/Properties |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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Tests RHF CCSD(T)gradients |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates. |
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Compute three IP and 2 EA’s for the PH3 molecule |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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FSAPT with external charge on trimer |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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Test FNO-QCISD(T) computation |
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A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative. |
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SAPT0 with S^inf exch-disp20 |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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6-31G** H2O+ Test CISD Energy Point |
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SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry, then in Cs symmetry from a starting point with a non-linear central bond angle. |
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Computation of VMFC-corrected HF dimer Hessian |
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CASSCF/6-31G** energy point |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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Generation of NBO file |
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Tests the Psi4 SF-SAPT code |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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Fractional occupation with symmetry |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Example of state-averaged CASSCF for the C2 molecule |
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A general test of the MintsHelper function |
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checks that all SAPT physical components (elst, exch, indc, disp) and total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and all lesser methods thereof. |
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6-31G** H2O+ Test CISD Energy Point |
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cc-pvdz H2O Test CEPA(1) Energy |
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Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Sample UHF/6-31G** CH2 computation |
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MP2.5 cc-pVDZ gradient for the NO radical |
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Tests DF-MP2 gradient in the presence of a dipole field |
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Various gradients for a strained helium dimer and water molecule |
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Compute three IP and 2 EA’s for the PH3 molecule |
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OMP3 cc-pVDZ energy for the H2O molecule |
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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
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DF-MP2 frequency by difference of energies for H2O |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
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6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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External potential calculation involving a TIP3P water and a QM water. Gradient on the external charges is compared to gradient on the QM atoms to validate the gradient on the charges. |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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sapt example with orbital freezing with alkali metal and dMP2 |
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Various basis set extrapolation tests |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
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Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients. |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
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check nonphysical masses possible |
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Check that basis sets can be input with explicit angular momentum format |
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Numpy interface testing |
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SCF/sto-3g optimization with a hessian every step |
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EDIIS test case from 10.1063/1.1470195 |
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Tests RHF/ROHF/UHF SCF gradients |
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DFT Functional Test |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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SCF DZ allene geometry optimzation, with Cartesian input |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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LCCD cc-pVDZ gradient for the NO radical |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. |
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SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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OMP2 cc-pVDZ gradient for the NO radical |
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BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Sample HF/cc-pVDZ H2O computation |
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DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
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sapt0 of charged system in ECP basis set |
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comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
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Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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Tests OMP2 gradient in the presence of a dipole field |
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force occupations in scf |
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6-31G H2O Test FCI Energy Point |
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Test SAD SCF guesses on noble gas atom |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local. |
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test scf castup with custom basis sets |
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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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Lithium test for coverage |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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6-31G H2O Test FCI Energy Point |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is specified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates. |
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DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer. |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
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MBIS calculation on OH radical |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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MP2 cc-pVDZ gradient for the NO radical |
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integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
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run some BLAS benchmarks |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
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Test if the the guess read in the same basis converges. |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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SAPT0 open-shell computation of H2O-HO2 interaction energy First with cc-pVDZ and density fitted integrals with UHF Then with 6-31g and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with UHF. |
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Test LDA stability analysis against QChem. |
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UHF gradient for a one-electron system (no beta electrons). |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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incremental Cholesky filtered SCF |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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Superficial test of PubChem interface |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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This test case shows an example of running and analyzing an FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) |
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Various gradients for a strained helium dimer and water molecule |
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RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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Test FNO-DF-CCSD(T) energy |
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Test method/basis with disk_df |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates. |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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Convergence of many-body gradients of different BSSE schemes |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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Tests RHF CCSD(T)gradients |
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B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
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MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
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check SP basis Fortran exponent parsing |
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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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Extrapolated energies with delta correction |
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CASSCF/6-31G** energy point |
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Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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Test fnocc with linear dependencies |
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OMP2 cc-pVDZ energy for the NO molecule. |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. |
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Transition-state optimizations of HOOH to both torsional transition states. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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OMP2 cc-pVDZ energy for the NO radical |
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many-body different levels of theory on each body of helium tetramer |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets. |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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6-31G H2O Test FCI Energy Point |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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6-31G** H2O Test CISD Energy Point |
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Extrapolated water energies |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O. This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation. Four-virtual integrals are handled in the AO basis, where integral transformation is avoided. In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals are transformed into MO basis. |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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OMP2 cc-pVDZ energy for the NO molecule. |
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CCSD Response for H2O2 |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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usapt example with empty beta |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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DFT Functional Smoke Test |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
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TD-HF test variable access |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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comparison of DF-MP2 and DLPNO-MP2 |
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Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G level, before computing single point energies at the RHF, UHF and ROHF levels of theory. |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
