Test Suite and Sample InputsΒΆ

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
sapt8 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.
cc8c ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
psimrcc-fd-freq1 Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
pubchem1 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.
frac Carbon/UHF Fractionally-Occupied SCF Test Case
cdomp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
dfrasscf-sp 6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
dfccsd1 DF-CCSD cc-pVDZ energy for the H2O molecule.
mcscf1 ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.
cc33 CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
cbs-xtpl-freq Various gradients for a strained helium dimer and water molecule
dfomp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
cc24 Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
ocepa-freq1 OCEPA cc-pVDZ freqs for C2H2
cepa1 cc-pvdz H2O Test CEPA(1) Energy
scf5 Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
cc28 CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
cbs-xtpl-wrapper RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule
omp2p5-2 OMP2 cc-pVDZ energy for the H2O molecule.
cc48 reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
opt8 Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.
pywrap-checkrun-uhf This checks that all energy methods can run with a minimal input and set symmetry.
opt1 SCF STO-3G geometry optimzation, with Z-matrix input
cc35 CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
psimrcc-pt2 Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
cisd-h2o+-2 6-31G** H2O+ Test CISD Energy Point
pywrap-checkrun-convcrit 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.
mp2-module OMP2 cc-pVDZ energy for the H2O molecule.
dft-psivar 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
dcft-grad1 DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set
rasci-c2-active 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
dft-pbe0-2 Internal match to psi4, test to match to literature values in litref.in/litref.out
ocepa-grad2 OCEPA cc-pVDZ gradient for the NO radical
ocepa1 OCEPA cc-pVDZ energy for the H2O molecule.
cc6 Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
x2c3 Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour
opt-multi-dimer-c2h Multi-fragment opt of C2h methane dimer with user-combined reference points.
cc53 Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
dfcasscf-sa-sp Example of state-averaged CASSCF for the C2 molecule
x2c2 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
dcft9 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.
mp3-grad2 MP3 cc-pVDZ gradient for the NO radical
dfmp2-grad2 DF-MP2 cc-pVDZ gradient for the NO molecule.
dfmp2-grad3 DF-MP2 cc-pVDZ gradients for the H2O molecule.
tu1-h2o-energy Sample HF/cc-pVDZ H2O computation
isapt1 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)
opt-multi-dimer-c1 Multi-fragment opt of C2h methane dimer with user-combined reference points.
psimrcc-fd-freq2 Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
opt13 B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure
cc3 cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
dfscf-bz2 Benzene Dimer DF-HF/cc-pVDZ
dfomp2p5-grad1 DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.
fci-h2o-fzcv 6-31G H2O Test FCI Energy Point
omp2-4 SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
cc22 ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.
omp2-grad1 OMP2 cc-pVDZ gradient for the H2O molecule.
opt14 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.
dfomp2-3 OMP2 cc-pVDZ energy for the H2O molecule.
cubeprop RHF orbitals and density for water.
cc8a ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
fci-tdm He2+ FCI/cc-pVDZ Transition Dipole Moment
cc55 EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
fci-h2o-2 6-31G H2O Test FCI Energy Point
mp2-def2 Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
pywrap-basis 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.
dcft-grad3 Restricted DF-DCFT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set
cc16 ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )
molden2 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.
scf11-freq-from-energies Test frequencies by finite differences of energies for planar C4NH4 TS
cc47 EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
ghosts 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.
omp2-grad2 OMP2 cc-pVDZ gradient for the NO radical
ao-casscf-sp CASSCF/6-31G** energy point
cdomp2-2 OMP2 cc-pVDZ energy for the NO molecule.
extern2 External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces.
pywrap-molecule Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
cc36 CC2(RHF)/cc-pVDZ energy of H2O.
omp3-1 OMP3 cc-pVDZ energy for the H2O molecule
fd-freq-energy SCF STO-3G finite-difference frequencies from energies
opt10 6-31G MP2 transition-state optimization with initial, computed Hessian.
mints8 Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
freq-isotope Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.
mints9 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.
scf4 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.
cc21 ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)
x2c1 Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour
pywrap-db1 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.
psimrcc-ccsd_t-1 Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
cc12 Single point energies of multiple excited states with EOM-CCSD
numpy-array-interface Numpy interface testing
cisd-sp-2 6-31G** H2O Test CISD Energy Point
mp2p5-grad1 MP2.5 cc-pVDZ gradient for the H2O molecule.
opt-freeze-coords SCF/cc-pVDZ optimization example with frozen cartesian
opt12 SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure
adc1 ADC/6-31G** on H2O
dft1 DFT Functional Test
dcft8 DCFT 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.
cc13a UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
opt11 Transition-state optimizations of HOOH to both torsional transition states.
cc5 RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
cisd-opt-fd H2O CISD/6-31G** Optimize Geometry by Energies
dfmp2-4 conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
cc52 CCSD Response for H2O2
cc25 Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
cc13b Tests RHF CCSD(T)gradients
psithon1 Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
psithon2 Accesses basis sets, databases, plugins, and executables in non-install locations
pywrap-cbs1 Various basis set extrapolation tests
isapt2 This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details
dft-b3lyp Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs
dcft-grad2 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.
dft-dldf 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)
cc31 CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
props1 RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
dfccd-grad1 DF-CCSD cc-pVDZ gradients for the H2O molecule.
cc40 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
dfomp2-4 OMP2 cc-pVDZ energy for the NO molecule.
options1 check all variety of options parsing
scf3 File retention, docc, socc, and bond distances specified explicitly.
cc32 CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
dft-freq Frequencies for H2O B3LYP/6-31G* at optimized geometry
dft-grad DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
soscf2 Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
pywrap-db2 Database calculation, run in sow/reap mode.
opt3 SCF cc-pVDZ geometry optimzation, with Z-matrix input
dcft7 DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.
fci-h2o 6-31G H2O Test FCI Energy Point
props3 DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
cepa3 cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
dcft1 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.
dcft-grad4 Unrestricted DF-DCFT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set
mints2 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.
omp3-grad2 OMP3 cc-pVDZ gradient for the NO radical
psimrcc-ccsd_t-3 Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
props2 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.
opt-multi-frozen-dimer-c2h Frozen-fragment opt of C2h methane dimer with user-combined reference points.
cepa-module routing check on lccd, lccsd, cepa(0).
scf-guess-read1 Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess
dfccsdat1 DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.
cc4 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.
dfccsd-grad1 DF-CCSD cc-pVDZ gradients for the H2O molecule.
tu5-sapt Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
scf-bs UHF and broken-symmetry UHF energy for molecular hydrogen.
psimrcc-ccsd_t-4 Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
cc29 CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
scf-hess1 RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.
ao-dfcasscf-sp CASSCF/6-31G** energy point
dft3 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.
scf2 RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
cbs-delta-energy Extrapolated energies with delta correction
omp3-grad1 OMP3 cc-pVDZ gradient for the H2O molecule.
omp2p5-grad2 OMP2.5 cc-pVDZ gradient for the NO radical
cc42 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
dfccd1 DF-CCD cc-pVDZ energy for the H2O molecule.
scf6 Tests RHF/ROHF/UHF SCF gradients
cisd-sp 6-31G** H2O Test CISD Energy Point
dfmp2-1 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.
cc10 ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical
cc17 Single point energies of multiple excited states with EOM-CCSD
pywrap-opt-sowreap Finite difference optimization, run in sow/reap mode.
nbody-he-cluster MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here
matrix1 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.
adc2 ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
sapt3 SAPT2+3(CCD) aug-cc-pVDZ computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.
cc9 UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
mcscf2 TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
dfomp2-2 OMP2 cc-pVDZ energy for the NO molecule.
cepa0-grad1 CEPA0 cc-pVDZ gradient for the H2O molecule.
mints4 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.
fci-tdm-2 BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
extern1 External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.
sapt4 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.
opt2-fd SCF DZ allene geometry optimzation, with Cartesian input
cc49 EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
mints6 Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
cbs-xtpl-opt Various extrapolated optimization methods for the H2 molecule
sapt1 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.
cc1 RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
cc13 UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
dfomp3-grad1 DF-OMP3 cc-pVDZ gradients for the H2O molecule.
zaptn-nh2 ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
dfomp2p5-1 DF-OMP2.5 cc-pVDZ energy for the H2O molecule.
opt1-fd SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
pywrap-checkrun-rhf This checks that all energy methods can run with a minimal input and set symmetry.
fsapt2 A very quick correctness test of F-SAPT (see fsapt1 for a real example)
castup3 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.
ci-property CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)
cc27 Single point gradient of 1-1B2 state of H2O with EOM-CCSD
cc9a ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
fnocc3 Test FNO-QCISD(T) computation
mp2p5-grad2 MP2.5 cc-pVDZ gradient for the NO radical
opt2 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.
cc41 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
cc19 CCSD/cc-pVDZ dipole polarizability at two frequencies
fsapt1 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.
cc38 RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
opt9 Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.
fnocc1 Test QCISD(T) for H2O/cc-pvdz Energy
sapt6 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.
dcft6 DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested.
cepa2 cc-pvdz H2O Test ACPF Energy/Properties
cc5a RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
cc8b ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
casscf-sp CASSCF/6-31G** energy point
cc18 RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
fd-gradient SCF STO-3G finite-difference tests
dfomp2p5-2 DF-OMP2.5 cc-pVDZ energy for the H2O+ cation
cc30 CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
dft-b2plyp Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.
mpn-bh 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)
opt6 Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.
opt7 Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.
opt4 SCF cc-pVTZ geometry optimzation, with Z-matrix input
fnocc2 Test G2 method for H2O
pywrap-alias Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
omp2-3 OMP2 cc-pVDZ energy for the NO radical
molden1 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.
dfccdl1 DF-CCDL cc-pVDZ energy for the H2O molecule.
dcft3 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.
pywrap-db3 Test that Python Molecule class processes geometry like psi4 Molecule class.
dfmp2-grad1 DF-MP2 cc-pVDZ gradients for the H2O molecule.
dfcasscf-sp CASSCF/6-31G** energy point
scf-occ force occupations in scf
opt-irc-1 Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.
dfmp2-3 DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
cisd-h2o-clpse 6-31G** H2O Test CISD Energy Point with subspace collapse
dfomp3-grad2 DF-OMP3 cc-pVDZ gradients for the H2O+ cation.
dfomp2p5-grad2 DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.
scf-freq1 Analytic vs. finite difference DF-SCF frequency test for water.
cepa0-grad2 CEPA cc-pVDZ gradient for the NO radical
tu3-h2o-opt Optimize H2O HF/cc-pVDZ
tu2-ch2-energy Sample UHF/6-31G** CH2 computation
pywrap-all 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.
castup2 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.
mom Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
castup1 Test of SAD/Cast-up (mainly not dying due to file weirdness)
cc51 EOM-CC3/cc-pVTZ on H2O
dfomp2-grad1 DF-OMP2 cc-pVDZ gradients for the H2O molecule.
cbs-xtpl-func optimization with method defined via cbs
dfccsdl1 DF-CCSDL cc-pVDZ energy for the H2O molecule.
mp2-grad2 MP2 cc-pVDZ gradient for the NO radical
dft1-alt DFT Functional Test
gibbs Test Gibbs free energies at 298 K of N2, H2O, and CH4.
cc26 Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
dcft4 DCFT 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.
dfcasscf-fzc-sp CASSCF/6-31G** energy point
cc23 ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)
mcscf3 RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
fd-freq-energy-large SCF DZ finite difference frequencies by energies for C4NH4
stability1 UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry
dft2 DFT Functional Test
ci-multi BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
ocepa3 OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical
dfccsdt1 DF-CCSD(T) cc-pVDZ energy for the H2O molecule.
scf1 RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
omp2p5-grad1 OMP2.5 cc-pVDZ gradient for the H2O molecule.
cc2 6-31G** H2O CCSD optimization by energies, with Z-Matrix input
omp3-4 SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
fd-freq-gradient STO-3G frequencies for H2O by finite-differences of gradients
mints1 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.
dcft2 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.
sapt2 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.
scf-guess-read2 Test if the the guess read in the same basis converges.
opt-irc-2 Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.
ocepa-grad1 OCEPA cc-pVDZ gradient for the H2O molecule.
fci-dipole 6-31G H2O Test FCI Energy Point
omp2-5 SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
pubchem2 Superficial test of PubChem interface
cc11 Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
soscf1 Second-order SCF convergnece: Benzene
dfomp3-1 DF-OMP3 cc-pVDZ energy for the H2O molecule.
ocepa2 OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical
cc8 UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
sapt5 SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
cc46 EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
cisd-h2o+-1 6-31G** H2O+ Test CISD Energy Point
cc37 CC2(UHF)/cc-pVDZ energy of H2O+.
mp3-grad1 MP3 cc-pVDZ gradient for the H2O molecule.
decontract RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets
omp2p5-1 OMP2 cc-pVDZ energy for the H2O molecule.
opt5 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
tu4-h2o-freq Optimization followed by frequencies H2O HF/cc-pVDZ
cbs-xtpl-gradient Various gradients for a strained helium dimer and water molecule
cc54 CCSD dipole with user-specified basis set
cbs-xtpl-energy Extrapolated water energies
rasci-ne 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.
omp2-2 OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
pywrap-freq-e-sowreap Finite difference of energies frequency, run in sow/reap mode.
fd-freq-gradient-large SCF DZ finite difference frequencies by energies for C4NH4
cubeprop-esp RHF orbitals and density for water.
cc39 RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
rasscf-sp 6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
cc50 EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
cisd-h2o+-0 6-31G** H2O+ Test CISD Energy Point
cc43 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
mp2-1 All-electron MP2 6-31G** geometry optimization of water
sapt7 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.
props4 Electrostatic potential and electric field evaluated on a grid around water.
cc15 RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))
psimrcc-ccsd_t-2 Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
mints5 Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
omp3-2 OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical
omp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
casscf-fzc-sp CASSCF/6-31G** energy point
omp3-5 SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
stability2 ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.
cc45 RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
cc44 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.
sad1 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.
mp2-grad1 MP2 cc-pVDZ gradient for the H2O molecule.
cc13c Tests RHF CCSD(T)gradients
pywrap-checkrun-rohf This checks that all energy methods can run with a minimal input and set symmetry.
tu6-cp-ne2 Example potential energy surface scan and CP-correction for Ne2
cc4a RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
mp2-property MP2 cc-pvDZ properties for Nitrogen oxide
pywrap-freq-g-sowreap Finite difference of gradients frequency, run in sow/reap mode.
scf-property UFH and B3LYP cc-pVQZ properties for the CH2 molecule.
rasci-h2o RASCI/6-31G** H2O Energy Point
mints3 Test individual integral objects for correctness.
fsapt-diff1 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.
dfomp2-grad2 OMP2 cc-pVDZ energy for the NO molecule.
dfmp2-grad4 DF-MP2 cc-pVDZ gradient for the NO molecule.
cc14 ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
fnocc4 Test FNO-DF-CCSD(T) energy
omp3-3 OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical
casscf-sa-sp Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005)
psimrcc-sp1 Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
dcft5 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.
scf-bz2 Benzene Dimer Out-of-Core HF/cc-pVDZ
dfmp2-2 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.
cc34 RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
dfomp3-2 DF-OMP3 cc-pVDZ energy for the H2O+ cation