Test Suite and Sample Inputs¶
PSI4 is distributed with an extensive test suite, which can
be found in psi4/tests. After building the source code, these
can automatically be run by running ctest in the compilation
directory. More info on ctest options can be found
here. Sample input files
can be found in the psi4/samples subdirectory of the top-level Psi
directory. The samples and a brief description are provided below.
Sample inputs accessible through interfaced executables are bulleted below.
Sample inputs for PSI4 as distributed are below.
Input File |
Description |
|---|---|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
|
All-electron MP2 6-31G** geometry optimization of water |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
Superficial test of PubChem interface |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
|
apply linear fragmentation algorithm to a water cluster |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
LCCD cc-pVDZ gradient for the NO radical |
|
ADIIS test case, from 10.1063/1.3304922 |
|
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. |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
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. |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
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. |
|
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. |
|
MBIS calculation on OH- (Expanded Arrays) |
|
Test computing values of basis functions (puream and non-puream) at points |
|
DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
Sample UHF/6-31G** CH2 computation |
|
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. |
|
MBIS calculation on H2O |
|
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 |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
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. |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
Cholesky filter a complete basis |
|
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
6-31G** H2O+ Test CISD Energy Point |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
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. |
|
6-31G** H2O Test CISD Energy Point |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
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. |
|
CASSCF/6-31G** energy point |
|
DF-CCSD cc-pVDZ gradient for the NH molecule. |
|
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. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
apply linear fragmentation algorithm to a water cluster |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
many-body different levels of theory on each body of helium tetramer |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
6-31G H2O Test FCI Energy Point |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
|
usapt example with empty beta due to frozen core |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
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. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
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. |
|
OMP2 cc-pVDZ energy for the NO radical |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
Lithium test for coverage |
|
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
DFT Functional Test |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
CASSCF/6-31G** energy point |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
DFT JK on-disk test |
|
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. |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
UHF gradient for a one-electron system (no beta electrons). |
|
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. |
|
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
Test method/basis with disk_df |
|
6-31G** H2O+ Test CISD Energy Point |
|
check distributed driver is correctly passing function kwargs |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
Extrapolated water energies - density-fitted version |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
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. |
|
MBIS calculation on ZnO |
|
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. |
|
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
|
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
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) |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
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. |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
6-31G H2O Test FCI Energy Point |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
CASSCF/6-31G** energy point |
|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
Various extrapolated optimization methods for the H2 molecule |
|
td-camb3lyp with DiskDF and method/basis specification |
|
RHF orbitals and density for water. |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
SCF level shift on a UHF computation |
|
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 |
|
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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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
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mtd/basis syntax examples |
|
check all variety of options parsing |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
Accesses basis sets, databases, plugins, and executables in non-install locations |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
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. |
|
RHF Density Matrix based-Integral Screening Test for water |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
|
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. |
|
Various gradients for a strained helium dimer and water molecule |
|
MP3 cc-pVDZ gradient for the NO radical |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
SCF level shift on an ROHF computation |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
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. |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
CASSCF/6-31G** energy point |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
FSAPT with external charge on dimer |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
usapt example with empty beta |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
CASSCF/6-31G** energy point |
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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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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
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. |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
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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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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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Compute the dipole polarizability for water with custom basis set. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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 |
|
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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CASSCF/6-31G** energy point |
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Tests the Psi4 SF-SAPT code |
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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 The reference numbers are from Lan Cheng’s implementation in Cfour |
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Tests analytic CC2 gradients |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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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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RHF orbitals and density for water. |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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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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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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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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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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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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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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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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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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OLCCD cc-pVDZ gradient for the NO radical |
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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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Analytic vs. finite difference DF-SCF frequency test for water. |
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Extrapolated water energies - conventional integrals version |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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Generation of NBO file |
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CCSD dipole with user-specified basis set |
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Test if the the guess read in the same basis converges. |
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test scf castup with custom basis sets |
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RKS Density Matrix based-Integral Screening Test for benzene |
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6-31G H2O Test FCI 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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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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Test FNO-DF-CCSD(T) energy |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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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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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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check SP basis Fortran exponent parsing |
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td-camb3lyp with DiskDF and method/basis specification |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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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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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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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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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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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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SAPT0 with S^inf exch-disp20 |
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Tests DF-MP2 gradient in the presence of a dipole field |
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optimization with method defined via cbs |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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A general test of the MintsHelper function |
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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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Tests SCF gradient in the presence of a dipole field |
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Tests RHF CCSD(T)gradients |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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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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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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Test SCF dipole derivatives against old Psi3 reference values |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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Various gradients for a strained helium dimer and water molecule |
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RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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File retention, docc, socc, and bond distances specified explicitly. |
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Water-Argon complex with ECP present; check of UHF Hessian |
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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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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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6-31G** H2O+ Test CISD Energy Point |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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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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6-31G H2O Test for coverage |
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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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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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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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Check that basis sets can be input with explicit angular momentum format |
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OMP2 cc-pVDZ gradient for the NO radical |
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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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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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TD-HF test variable access |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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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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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-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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OLCCD cc-pVDZ freqs for C2H2 |
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MP2 cc-pVDZ gradient for the NO radical |
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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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routing check on lccd, lccsd, cepa(0). |
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RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is specified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates. |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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Tests RHF CCSD(T)gradients |
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Computation of VMFC-corrected HF dimer Hessian |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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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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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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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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SCF STO-3G finite-differences frequencies from gradients for H2O |
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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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check nonphysical masses possible |
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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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DFT Functional Test all values update for new BraggSlater radii |
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cc-pvdz H2O Test ACPF Energy/Properties |
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SCF level shift on an RKS computation |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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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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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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Test individual integral objects for correctness. |
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DFT Functional Smoke Test |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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OMP2 cc-pVDZ energy for the NO molecule. |
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RHF Linear Exchange Algorithm test for water |
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MBIS calculation on OH radical |
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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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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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DFT Functional Test |
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Second-order SCF convergnece: Benzene |
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Extrapolated water energies |
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Single point energies of multiple excited states with EOM-CCSD |
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SCF STO-3G finite-difference tests |
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MBIS calculation on H2O |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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Extrapolated energies with delta correction |
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Omega optimization for LRC functional wB97 on water |
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Fractional occupation with symmetry |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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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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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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sapt0 of charged system in ECP basis set |
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td-wb97x singlet excitation energies of methylene (tda) |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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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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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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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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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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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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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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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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RHF 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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EDIIS test case from 10.1063/1.1470195 |
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UHF Dipole Polarizability Test |
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MOM excitation from LUMO HOMO+3 |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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Various basis set extrapolation tests |
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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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Optimization followed by frequencies H2O HF/cc-pVDZ |
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Numpy interface testing |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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MOM excitation from LUMO HOMO+4 |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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DF-CCSD(T) cc-pVDZ gradient for the NH 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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OLCCD cc-pVDZ gradient for the H2O molecule. |
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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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DF-MP2 frequency by difference of energies for H2O |
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Extrapolated water energies |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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SCF DZ allene geometry optimzation, with Cartesian input |
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RKS Linear Exchange Algorithm test for benzene |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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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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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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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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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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check that methods can act on single atom |
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Test FNO-QCISD(T) computation |
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DSD-PBEP86 S22 Ammonia test |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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Test FNO-DF-CCSD(T) energy |
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MP2.5 cc-pVDZ gradient for the NO radical |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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CCSD Response for H2O2 |
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OMP2 cc-pVDZ energy for the NO molecule. |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk. |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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Test G2 method for H2O |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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incremental Cholesky filtered SCF |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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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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Sample HF/cc-pVDZ H2O computation all derivatives |
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EOM-CC3/cc-pVTZ on H2O |
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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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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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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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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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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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Transition-state optimizations of HOOH to both torsional transition states. |
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Optimize H2O HF/cc-pVDZ |
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force occupations in scf |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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Tests RHF/ROHF/UHF SCF gradients |
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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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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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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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Analytic SVWN frequencies, compared to finite difference values |
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RASCI/6-31G** H2O Energy Point |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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DF-MP2 frequency by difference of energies for H2O |
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MP2 with a PBE0 reference computation |
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DFT custom functional test |
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The multiple guesses for DCT amplitudes for ODC-12. |
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6-31G H2O Test FCI Energy Point |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF 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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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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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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MBIS calculation on NaCl |
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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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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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SCF/sto-3g optimization with a hessian every step |
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FSAPT with external charge on trimer |
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density fitted OO-REMP/cc-pVDZ engrad single points 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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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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Test LDA stability analysis against QChem. |
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SCF level shift on a CUHF computation |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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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 RASSCF Energy Point will default to only singles and doubles in the active space |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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run some BLAS benchmarks |
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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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Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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Single point energies of multiple excited states with EOM-CCSD |
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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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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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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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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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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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Tests OMP2 gradient in the presence of a dipole field |
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Sample HF/cc-pVDZ H2O computation |
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Compute three IP and 2 EA’s for the PH3 molecule |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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OMP3 cc-pVDZ energy for the H2O molecule |
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td-uhf test on triplet states of methylene (rpa) |
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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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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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Water-Argon complex with ECP present; check of RHF Hessian |
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Test fnocc with linear dependencies |
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Electrostatic potential and electric field evaluated on a grid around water. |
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Water-Argon complex with ECP present; check of energies and forces. |
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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 Gibbs free energies at 298 K of N2, H2O, and CH4. |
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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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OMP2 cc-pVDZ gradient for the H2O molecule. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Example of state-averaged CASSCF for the C2 molecule |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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test FCIDUMP functionality for rhf/uhf |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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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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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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Convergence of many-body gradients of different BSSE schemes |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G level, before computing single point energies at the RHF, UHF and ROHF levels of theory. |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
