Input File |
Description |
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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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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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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6-31G H2O Test FCI Energy Point |
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SCF STO-3G finite-difference tests |
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OMP2 cc-pVDZ gradient for the NO radical |
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Compute three IP and 2 EA’s for the PH3 molecule |
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Test computing values of basis functions (puream and non-puream) at points |
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CASSCF/6-31G** energy point |
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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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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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check nonphysical masses possible |
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Single point energies of multiple excited states with EOM-CCSD |
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6-31G H2O Test for coverage |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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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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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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OMP2 cc-pVDZ energy for the NO molecule. |
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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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DFT Functional Test |
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apply linear fragmentation algorithm to a water cluster |
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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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All-electron MP2 6-31G** geometry optimization of water |
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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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MBIS calculation on H2O |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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Tests RHF CCSD(T)gradients |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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Test SAD SCF guesses on noble gas atom |
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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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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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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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MP2 cc-pVDZ gradient for the NO radical |
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CASSCF/6-31G** energy point |
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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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Tests CAM gradients with and without XC pieces to narrow grid error |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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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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Test FNO-QCISD(T) computation |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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Example of state-averaged CASSCF for the C2 molecule |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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6-31G** H2O+ Test CISD Energy Point |
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ADIIS test case, from 10.1063/1.3304922 |
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Compute the dipole polarizability for water with custom basis set. |
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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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Lithium test for coverage |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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6-31G** H2O Test CISD Energy Point |
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TD-HF test variable access |
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MBIS calculation on OH- (Expanded Arrays) |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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6-31G H2O Test FCI Energy Point |
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Test individual integral objects for correctness. |
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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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H2O CISD/6-31G** Optimize Geometry by Energies |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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Superficial test of PubChem interface |
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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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OLCCD cc-pVDZ energy for the H2O molecule. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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cc-pvdz H2O Test ACPF Energy/Properties |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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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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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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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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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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CASSCF/6-31G** energy point |
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wB97X-D test for a large UKS molecule update ref gradient due to 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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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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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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RASCI/6-31G** H2O Energy Point |
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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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DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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SCF level shift on an RKS computation |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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SAPT0 with S^inf exch-disp20 |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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mtd/basis syntax examples |
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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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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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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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RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
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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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Optimize H2O HF/cc-pVDZ |
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DSD-PBEP86 S22 Ammonia test |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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Sample UHF/6-31G** CH2 computation |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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Water-Argon complex with ECP present; check of energies and forces. |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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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 level shift on a CUHF computation |
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RHF orbitals and density for water. |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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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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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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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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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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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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FSAPT with external charge on dimer |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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OMP3 cc-pVDZ energy for the H2O molecule |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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Analytic SVWN frequencies, compared to finite difference values |
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UHF Dipole Polarizability Test |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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Transition-state optimizations of HOOH to both torsional transition states. |
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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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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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sapt example with orbital freezing with alkali metal and dMP2 |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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CCSD Response for H2O2 |
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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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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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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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DF-MP2 frequency by difference of energies for H2O |
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EOM-CCSD/6-31g excited state transition data for water cation |
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Tests DF-MP2 gradient in the presence of a dipole field |
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comparison of DF-MP2 and DLPNO-MP2 |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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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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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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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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Tests RHF/ROHF/UHF SCF gradients |
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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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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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Extrapolated water energies |
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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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DFT custom functional test |
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DFT Functional Test |
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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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routing check on lccd, lccsd, cepa(0). |
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Spin-restricted DC-06 counterpart of dct1. |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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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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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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check distributed driver is correctly passing function kwargs |
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Numpy interface testing |
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CCSD dipole with user-specified basis set |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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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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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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CASSCF/6-31G** energy point |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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EOM-CC3/cc-pVTZ on H2O |
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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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Convergence of many-body gradients of different BSSE schemes |
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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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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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test scf castup with custom basis sets |
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EDIIS test case from 10.1063/1.1470195 |
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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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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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Similar to mints2, but using the BSE to specify the basis sets |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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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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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Second-order SCF convergnece: Benzene |
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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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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
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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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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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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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OMP3 cc-pVDZ gradient for the H2O molecule. |
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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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MOM excitation from LUMO HOMO+3 |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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Check that basis sets can be input with explicit angular momentum format |
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Various basis set extrapolation tests |
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Test G2 method for H2O |
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Extrapolated water energies |
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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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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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check SP basis Fortran exponent parsing |
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DF-MP2 frequency by difference of energies for H2O |
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OMP3 cc-pCVDZ energy with ROHF initial guess 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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Tests OMP2 gradient in the presence of a dipole field |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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usapt example with empty beta due to frozen core |
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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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incremental Cholesky filtered SCF |
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Test if the the guess read in the same basis converges. |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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MBIS calculation on OH radical |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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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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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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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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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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SCF DZ allene geometry optimzation, with Cartesian input |
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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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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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Tests SCF gradient in the presence of a dipole field |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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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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LCCD cc-pVDZ gradient for the NO radical |
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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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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Fractional occupation with symmetry |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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DFT JK on-disk test |
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6-31G** H2O+ Test CISD Energy Point |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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Extrapolated energies with delta correction |
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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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Optimization followed by frequencies H2O HF/cc-pVDZ |
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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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OMP3 cc-pVDZ gradient for the NO radical |
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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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OMP2 cc-pVDZ energy for the NO molecule. |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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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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td-wb97x singlet excitation energies of methylene (tda) |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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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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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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sapt0 of charged system in ECP basis set |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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Extrapolated water energies - density-fitted version |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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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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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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MP3 cc-pVDZ gradient for the NO radical |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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Electrostatic potential and electric field evaluated on a grid around water. |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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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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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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apply linear fragmentation algorithm to a water cluster |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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check that methods can act on single atom |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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CASSCF/6-31G** energy point |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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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 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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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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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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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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td-camb3lyp with DiskDF and method/basis specification |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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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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force occupations in scf |
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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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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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H2 with tiny basis set, to test basis set parser’s handling of integers |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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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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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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Water-Argon complex with ECP present; check of UHF Hessian |
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density fitted OO-REMP/cc-pVDZ engrad single points 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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Test FNO-DF-CCSD(T) energy |
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run some BLAS benchmarks |
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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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MBIS calculation on H2O |
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6-31G** H2O Test CISD Energy Point |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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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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MP2 with a PBE0 reference computation |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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RHF orbitals and density for water. |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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RKS Linear Exchange Algorithm test for benzene |
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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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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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td-uhf test on triplet states of methylene (rpa) |
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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(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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Test FNO-DF-CCSD(T) energy |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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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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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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UHF gradient for a one-electron system (no beta electrons). |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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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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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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Water-Argon complex with ECP present; check of RHF Hessian |
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Various gradients for a strained helium dimer and water molecule |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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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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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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Single point energies of multiple excited states with EOM-CCSD |
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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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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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optimization with method defined via cbs |
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test FCIDUMP functionality for rhf/uhf |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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SCF level shift on an ROHF computation |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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File retention, docc, socc, and bond distances specified explicitly. |
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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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Generation of NBO file |
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Test method/basis with disk_df |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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Sample HF/cc-pVDZ H2O computation |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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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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integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
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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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OLCCD cc-pVDZ gradient for the NO radical |
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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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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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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Test if the the guess read in the same basis converges. |
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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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6-31G** H2O Test CISD Energy Point with subspace collapse |
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Test SCF dipole derivatives against old Psi3 reference values |
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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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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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FSAPT with external charge on trimer |
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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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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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DFT Functional Test all values update for new BraggSlater radii |
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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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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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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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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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RKS Density Matrix based-Integral Screening Test for benzene |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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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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many-body different levels of theory on each body of helium tetramer |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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DF-CCDL 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 Cartesians. |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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Benzene Dimer DF-HF/cc-pVDZ |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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6-31G** H2O+ Test CISD Energy Point |
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DFT Functional Smoke Test |
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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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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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MBIS calculation on NaCl |
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LCCD cc-pVDZ gradient for the H2O 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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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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The multiple guesses for DCT amplitudes for ODC-12. |
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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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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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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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SOS-OMP2 cc-pVDZ geometry optimization 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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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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MOM excitation from LUMO HOMO+4 |
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6-31G H2O Test FCI Energy Point |
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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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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
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Extrapolated water energies - conventional integrals version |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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Omega optimization for LRC functional wB97 on water |
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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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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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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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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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Test LDA stability analysis against QChem. |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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check all variety of options parsing |
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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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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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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 optimization with a hessian every step |
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Various gradients for a strained helium dimer and water molecule |
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Gradient regularized asymptotic correction (GRAC) test. |
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Tests RHF CCSD(T)gradients |
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Tests the Psi4 SF-SAPT code |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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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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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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A general test of the MintsHelper function |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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usapt example with empty beta |
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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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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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Example potential energy surface scan and CP-correction for Ne2 |
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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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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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6-31G H2O Test FCI Energy Point |
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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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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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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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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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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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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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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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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OLCCD cc-pVDZ freqs for C2H2 |
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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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Cholesky filter a complete basis |
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td-camb3lyp with DiskDF and method/basis specification |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Test fnocc with linear dependencies |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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RHF Linear Exchange Algorithm test for water |
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RHF Density Matrix based-Integral Screening Test for water |
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MBIS calculation on ZnO |
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Tests analytic CC2 gradients |
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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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SCF DZ finite difference frequencies by gradients for C4NH4 |
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SCF level shift on a UHF computation |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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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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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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OMP2 cc-pVDZ energy for the NO radical |
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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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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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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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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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CASSCF/6-31G** energy point |
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MP2.5 cc-pVDZ gradient for the NO radical |
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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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cc-pvdz H2O Test CEPA(1) Energy |
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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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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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Computation of VMFC-corrected HF dimer Hessian |
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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. |
