Input File |
Description |
|---|---|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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apply linear fragmentation algorithm to a water cluster |
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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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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* 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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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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Test method/basis with disk_df |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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DFT Functional Smoke Test |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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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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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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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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Cholesky filter a complete basis |
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MBIS calculation on H2O |
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OLCCD cc-pVDZ gradient for the NO radical |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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OMP3 cc-pVDZ gradient for the NO radical |
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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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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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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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Tests the Psi4 SF-SAPT code |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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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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OMP2 cc-pVDZ energy for the NO molecule. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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Test if the the guess read in the same basis converges. |
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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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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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Similar to mints2, but using the BSE to specify the basis sets |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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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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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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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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OMP2 cc-pVDZ gradient for the NO radical |
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Sample UHF/6-31G** CH2 computation |
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DFT Functional Test all values update for new BraggSlater radii |
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Example of state-averaged CASSCF for the C2 molecule |
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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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Fractional occupation with symmetry |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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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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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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Tests RHF CCSD(T)gradients |
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UHF gradient for a one-electron system (no beta electrons). |
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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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Analytic SVWN frequencies, compared to finite difference values |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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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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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 computing values of basis functions (puream and non-puream) at points |
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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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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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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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Test QCISD(T) for H2O/cc-pvdz Energy |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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Extrapolated water energies - density-fitted version |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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Tests RHF CCSD(T)gradients |
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CASSCF/6-31G** energy point |
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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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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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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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MBIS calculation on NaCl |
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optimization with method defined via cbs |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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mtd/basis syntax examples |
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EOM-CC3/cc-pVTZ on H2O |
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Various gradients for a strained helium dimer and water molecule |
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MOM excitation from LUMO HOMO+4 |
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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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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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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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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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DFT Functional Test |
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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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ROHF frontier orbitals of CH2(s) and CH2(t). |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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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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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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SCF/cc-pVDZ optimization example with frozen cartesian |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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6-31G** H2O Test CISD Energy Point |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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usapt example with empty beta due to frozen core |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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Water-Argon complex with ECP present; check of energies and forces. |
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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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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check SP basis Fortran exponent parsing |
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SCF STO-3G finite-difference tests |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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DF-MP2 frequency by difference of energies for H2O |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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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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EOM-CCSD/6-31g excited state transition data for water cation |
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OMP3 cc-pVDZ energy for the H2O molecule |
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Test FNO-DF-CCSD(T) energy |
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Extrapolated energies with delta correction |
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Test FNO-QCISD(T) computation |
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DF-MP2 frequency by difference of energies for H2O |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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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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OLCCD cc-pVDZ gradient for the H2O molecule. |
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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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check all variety of options parsing |
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OMP2 cc-pVDZ energy for the NO molecule. |
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td-camb3lyp with DiskDF and method/basis specification |
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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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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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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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H2 with tiny basis set, to test basis set parser’s handling of integers |
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check that methods can act on single atom |
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Example potential energy surface scan and CP-correction for Ne2 |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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MP2.5 cc-pVDZ gradient for the NO radical |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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Various basis set extrapolation tests |
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Superficial test of PubChem interface |
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CCSD dipole with user-specified basis set |
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6-31G H2O Test FCI Energy Point |
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RHF orbitals and density for water. |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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Benzene Dimer DF-HF/cc-pVDZ |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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6-31G H2O Test for coverage |
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comparison of DF-MP2 and DLPNO-MP2 |
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All-electron MP2 6-31G** geometry optimization of water |
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Various gradients for a strained helium dimer and water molecule |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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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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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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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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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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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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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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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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Numpy interface testing |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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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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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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DSD-PBEP86 S22 Ammonia test |
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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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CASSCF/6-31G** energy point |
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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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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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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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OLCCD cc-pVDZ freqs for C2H2 |
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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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sapt example with orbital freezing with alkali metal and dMP2 |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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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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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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6-31G** H2O+ Test CISD Energy Point |
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MP2 cc-pVDZ gradient for the NO radical |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry 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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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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Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
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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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Test FNO-DF-CCSD(T) energy |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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Extrapolated water energies - conventional integrals version |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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RKS Density Matrix based-Integral Screening Test for benzene |
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Transition-state optimizations of HOOH to both torsional transition states. |
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Test fnocc with linear dependencies |
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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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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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SCF level shift on an ROHF computation |
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CCSD Response for H2O2 |
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SCF level shift on a UHF computation |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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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 OMP2 gradient in the presence of a dipole field |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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Electrostatic potential and electric field evaluated on a grid around water. |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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MP3 cc-pVDZ gradient for the NO radical |
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test scf castup with custom basis sets |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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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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Compute the dipole polarizability for water with custom basis set. |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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CASSCF/6-31G** 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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Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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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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DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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Tests analytic CC2 gradients |
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Gradient regularized asymptotic correction (GRAC) test. |
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6-31G H2O Test FCI Energy Point |
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cc-pvdz H2O Test CEPA(1) Energy |
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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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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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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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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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Compute three IP and 2 EA’s for the PH3 molecule |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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td-wb97x singlet excitation energies of methylene (tda) |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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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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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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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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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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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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DFT JK on-disk test |
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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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Test if the the guess read in the same basis converges. |
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Test G2 method for H2O |
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test FCIDUMP functionality for rhf/uhf |
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ADIIS test case, from 10.1063/1.3304922 |
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Sample HF/cc-pVDZ H2O computation |
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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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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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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Test individual integral objects for correctness. |
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Water-Argon complex with ECP present; check of RHF Hessian |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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MBIS calculation on ZnO |
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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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EDIIS test case from 10.1063/1.1470195 |
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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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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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MBIS calculation on H2O |
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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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check nonphysical masses possible |
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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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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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Tests RHF/ROHF/UHF SCF gradients |
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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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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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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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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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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Tests DF-MP2 gradient in the presence of a dipole field |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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DFT custom functional test |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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Extrapolated water energies |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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6-31G H2O Test FCI Energy Point |
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Check that basis sets can be input with explicit angular momentum format |
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Convergence of many-body gradients of different BSSE schemes |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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FSAPT with external charge on trimer |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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Optimize H2O HF/cc-pVDZ |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Extrapolated water energies |
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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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Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
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UHF Dipole Polarizability Test |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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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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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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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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SCF DZ allene geometry optimzation, with Cartesian input |
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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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Lithium test for coverage |
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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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Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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Omega optimization for LRC functional wB97 on water |
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Second-order SCF convergnece: Benzene |
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MBIS calculation on OH radical |
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OMP2 cc-pVDZ energy for the NO radical |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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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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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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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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usapt example with empty beta |
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FSAPT with external charge on dimer |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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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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integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
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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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DF-CCSD cc-pVDZ gradients 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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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CASSCF/6-31G** energy point |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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RASCI/6-31G** H2O Energy Point |
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RKS Linear Exchange Algorithm test for benzene |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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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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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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6-31G** H2O+ Test CISD Energy Point |
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td-uhf test on triplet states of methylene (rpa) |
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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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incremental Cholesky filtered SCF |
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Compute three IP and 2 EA’s for the PH3 molecule |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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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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6-31G** H2O+ Test CISD Energy Point |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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apply linear fragmentation algorithm to a water cluster |
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SAPT0 with S^inf exch-disp20 |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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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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SCF/sto-3g optimization with a hessian every step |
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OMP2 cc-pVDZ energy for the NO molecule. |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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TD-HF test variable access |
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Generation of NBO file |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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MP2 with a PBE0 reference computation |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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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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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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CASSCF/6-31G** energy point |
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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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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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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Spin-restricted DC-06 counterpart of dct1. |
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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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Carbon/UHF Fractionally-Occupied SCF Test Case |
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Single point energies of multiple excited states with EOM-CCSD |
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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-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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B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
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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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DFT Functional Test |
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Tests SCF gradient in the presence of a dipole field |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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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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A general test of the MintsHelper function |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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cc-pvdz H2O Test ACPF Energy/Properties |
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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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LCCD cc-pVDZ gradient for the NO radical |
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Various extrapolated optimization methods for the H2 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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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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6-31G H2O Test FCI Energy Point |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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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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RHF Linear Exchange Algorithm test for water |
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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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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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Computation of VMFC-corrected HF dimer Hessian |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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SCF level shift on a CUHF computation |
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OMP3 cc-pCVDZ energy with ROHF initial guess 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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sapt0 of charged system in ECP basis set |
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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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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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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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RHF Density Matrix based-Integral Screening Test for water |
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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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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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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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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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6-31G** H2O Test CISD Energy Point |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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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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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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MOM excitation from LUMO HOMO+3 |
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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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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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Test SAD SCF guesses on noble gas atom |
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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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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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The multiple guesses for DCT amplitudes for ODC-12. |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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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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Test SCF dipole derivatives against old Psi3 reference values |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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force occupations in scf |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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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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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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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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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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Test LDA stability analysis against QChem. |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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RHF orbitals and density for water. |
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routing check on lccd, lccsd, cepa(0). |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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File retention, docc, socc, and bond distances specified explicitly. |
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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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OMP2 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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td-camb3lyp with DiskDF and method/basis specification |
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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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MBIS calculation on OH- (Expanded Arrays) |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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Single point energies of multiple excited states with EOM-CCSD |
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SCF level shift on an RKS computation |
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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 NO molecule. |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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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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run some BLAS benchmarks |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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check distributed driver is correctly passing function kwargs |
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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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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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Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
