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
opt1-fd SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
cc5a RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
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
dcft7 DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.
dfccsdl1 DF-CCSDL cc-pVDZ energy for the H2O molecule.
opt6 Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.
ci-property CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)
cisd-sp-2 6-31G** H2O Test CISD Energy Point
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.
mp2p5-grad2 MP2.5 cc-pVDZ gradient for the NO radical
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)
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.
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.
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.
cepa1 cc-pvdz H2O Test CEPA(1) Energy
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.
mp2-property MP2 cc-pvDZ properties for Nitrogen oxide
mcscf1 ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.
numpy-array-interface Numpy interface testing
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.
cc46 EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
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.
dfcasscf-sa-sp Example of state-averaged CASSCF for the C2 molecule
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.
opt1 SCF STO-3G geometry optimzation, with Z-matrix input
scf-bs UHF and broken-symmetry UHF energy for molecular hydrogen.
cc53 Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
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.
cc8c ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
mp2-grad1 MP2 cc-pVDZ gradient for the H2O molecule.
mp2-1 All-electron MP2 6-31G** geometry optimization of water
rasscf-sp 6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
cc9a ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
opt-irc-2 Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.
omp3-grad1 OMP3 cc-pVDZ gradient for the H2O molecule.
mp3-grad2 MP3 cc-pVDZ gradient for the NO radical
cc52 CCSD Response for H2O2
pywrap-checkrun-rhf This checks that all energy methods can run with a minimal input and set symmetry.
cc11 Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
cc9 UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
omp2p5-grad2 OMP2.5 cc-pVDZ gradient for the NO radical
cubeprop-esp RHF orbitals and density for water.
omp2-grad1 OMP2 cc-pVDZ gradient for the H2O molecule.
dfmp2-grad2 DF-MP2 cc-pVDZ gradient for the NO molecule.
pubchem2 Superficial test of PubChem interface
cc55 EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
cc13b Tests RHF CCSD(T)gradients
cisd-h2o-clpse 6-31G** H2O Test CISD Energy Point with subspace collapse
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.
cepa0-grad1 CEPA0 cc-pVDZ gradient for the H2O molecule.
cc32 CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
props3 DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
pywrap-cbs1 Various basis set extrapolation tests
cc50 EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
dfomp3-grad2 DF-OMP3 cc-pVDZ gradients for the H2O+ cation.
cc47 EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
dfomp3-1 DF-OMP3 cc-pVDZ energy for the H2O molecule.
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.
dfccsdat1 DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.
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.
cc2 6-31G** H2O CCSD optimization by energies, with Z-Matrix input
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)
dfomp2-grad1 DF-OMP2 cc-pVDZ gradients for the H2O molecule.
cc33 CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
dfccdl1 DF-CCDL cc-pVDZ energy for the H2O molecule.
cbs-xtpl-energy Extrapolated water energies
dfomp2-3 OMP2 cc-pVDZ energy for the H2O molecule.
pywrap-molecule Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
soscf2 Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
dfmp2-4 conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
dft-freq Frequencies for H2O B3LYP/6-31G* at optimized geometry
mints5 Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
cc30 CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
dft-pbe0-2 Internal match to psi4, test to match to literature values in litref.in/litref.out
mints3 Test individual integral objects for correctness.
ocepa1 OCEPA cc-pVDZ energy for the H2O molecule.
cc29 CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
dfomp2p5-1 DF-OMP2.5 cc-pVDZ energy for the H2O molecule.
opt13 B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure
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)
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.
fd-freq-gradient-large SCF DZ finite difference frequencies by energies for C4NH4
mcscf3 RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
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.
fd-gradient SCF STO-3G finite-difference tests
opt-freeze-coords SCF/cc-pVDZ optimization example with frozen cartesian
opt7 Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.
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.
scf-occ force occupations in scf
pywrap-db3 Test that Python Molecule class processes geometry like psi4 Molecule class.
mp2p5-grad1 MP2.5 cc-pVDZ gradient for the H2O molecule.
tu5-sapt Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
fci-h2o-fzcv 6-31G H2O Test FCI Energy Point
pywrap-freq-e-sowreap Finite difference of energies frequency, run in sow/reap mode.
mints6 Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
omp2p5-1 OMP2 cc-pVDZ energy for the H2O molecule.
cc8b ROHF-CCSD 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
dft1-alt DFT Functional Test
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.
opt11 Transition-state optimizations of HOOH to both torsional transition states.
psimrcc-fd-freq1 Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
dfccd1 DF-CCD cc-pVDZ energy for the H2O molecule.
adc2 ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
tu1-h2o-energy Sample HF/cc-pVDZ H2O computation
fnocc4 Test FNO-DF-CCSD(T) energy
cc26 Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
cc45 RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
cc38 RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
omp2-5 SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
scf11-freq-from-energies Test frequencies by finite differences of energies for planar C4NH4 TS
extern1 External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.
scf5 Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
casscf-fzc-sp CASSCF/6-31G** energy point
scf6 Tests RHF/ROHF/UHF SCF gradients
cbs-xtpl-opt Various extrapolated optimization methods for the H2 molecule
cepa2 cc-pvdz H2O Test ACPF Energy/Properties
opt12 SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure
dfccsd-grad1 DF-CCSD cc-pVDZ gradients for the H2O molecule.
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.
ao-dfcasscf-sp CASSCF/6-31G** energy point
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
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
psithon1 Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
cisd-sp 6-31G** H2O Test CISD Energy Point
cepa0-grad2 CEPA cc-pVDZ gradient for the NO radical
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.
cdomp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
sapt5 SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
tu4-h2o-freq Optimization followed by frequencies H2O HF/cc-pVDZ
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.
dcft6 DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested.
cepa3 cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
cdomp2-2 OMP2 cc-pVDZ energy for the NO molecule.
omp2p5-2 OMP2 cc-pVDZ energy for the H2O molecule.
cc15 RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))
cc49 EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
opt10 6-31G MP2 transition-state optimization with initial, computed Hessian.
pywrap-db2 Database calculation, run in sow/reap mode.
freq-isotope Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.
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)
cbs-xtpl-gradient Various gradients for a strained helium dimer and water molecule
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.
omp2-grad2 OMP2 cc-pVDZ gradient for the NO radical
cc14 ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
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.
isapt2 This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details
dfcasscf-sp CASSCF/6-31G** energy point
cc27 Single point gradient of 1-1B2 state of H2O with EOM-CCSD
cc3 cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
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.
tu3-h2o-opt Optimize H2O HF/cc-pVDZ
cbs-xtpl-func optimization with method defined via cbs
cc36 CC2(RHF)/cc-pVDZ energy of H2O.
cc48 reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
cc13 UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
scf-property UFH and B3LYP cc-pVQZ properties for the CH2 molecule.
cisd-h2o+-1 6-31G** H2O+ Test CISD Energy Point
opt-multi-dimer-c1 Multi-fragment opt of C2h methane dimer with user-combined reference points.
fci-dipole 6-31G H2O Test FCI Energy Point
dft1 DFT Functional Test
dfomp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
cisd-opt-fd H2O CISD/6-31G** Optimize Geometry by Energies
omp2p5-grad1 OMP2.5 cc-pVDZ gradient for the H2O molecule.
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.
opt5 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
pywrap-alias Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
cc16 ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )
opt3 SCF cc-pVDZ geometry optimzation, with Z-matrix input
cc23 ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)
dfmp2-grad3 DF-MP2 cc-pVDZ gradients for the H2O molecule.
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.
opt4 SCF cc-pVTZ geometry optimzation, with Z-matrix input
cc54 CCSD dipole with user-specified basis set
cc12 Single point energies of multiple excited states with EOM-CCSD
cc6 Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
dfomp2-2 OMP2 cc-pVDZ energy for the NO molecule.
opt-multi-frozen-dimer-c2h Frozen-fragment opt of C2h methane dimer with user-combined reference points.
scf2 RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
stability1 UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry
cc31 CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
opt9 Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.
omp2-3 OMP2 cc-pVDZ energy for the NO radical
cc35 CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
opt-multi-dimer-c2h Multi-fragment opt of C2h methane dimer with user-combined reference points.
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.
dfscf-bz2 Benzene Dimer DF-HF/cc-pVDZ
omp3-3 OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical
cisd-h2o+-0 6-31G** H2O+ Test CISD Energy Point
cc8 UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
dfmp2-grad5 Tests DF-MP2 gradient in the presence of a dipole field
fnocc3 Test FNO-QCISD(T) computation
cc13c Tests RHF CCSD(T)gradients
soscf1 Second-order SCF convergnece: Benzene
cc51 EOM-CC3/cc-pVTZ on H2O
omp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
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.
omp3-5 SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
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.
x2c1 Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour
zaptn-nh2 ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
dfomp2-4 OMP2 cc-pVDZ energy for the NO molecule.
fd-freq-energy-large SCF DZ finite difference frequencies by energies for C4NH4
omp2-2 OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
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.
x2c3 Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour
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.
omp2-4 SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
dcft-grad1 DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set
adc1 ADC/6-31G** on H2O
cc28 CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
cc1 RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
ocepa-freq1 OCEPA cc-pVDZ freqs for C2H2
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.
dfmp2-grad1 DF-MP2 cc-pVDZ gradients for the H2O molecule.
dfomp2p5-2 DF-OMP2.5 cc-pVDZ energy for the H2O+ cation
props4 Electrostatic potential and electric field evaluated on a grid around water.
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.
fnocc1 Test QCISD(T) for H2O/cc-pvdz Energy
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.
tu6-cp-ne2 Example potential energy surface scan and CP-correction for Ne2
scf1 RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
cc8a ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
cc41 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
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.
mcscf2 TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
cc34 RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
ao-casscf-sp CASSCF/6-31G** energy point
cisd-h2o+-2 6-31G** H2O+ Test CISD Energy Point
decontract RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets
scf-bz2 Benzene Dimer Out-of-Core HF/cc-pVDZ
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.
mom Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
cc40 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
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.
opt-irc-1 Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.
rasci-h2o RASCI/6-31G** H2O Energy Point
psimrcc-sp1 Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
cc4a RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
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.
cc42 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
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.
cc37 CC2(UHF)/cc-pVDZ energy of H2O+.
cubeprop RHF orbitals and density for water.
options1 check all variety of options parsing
cc39 RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
castup1 Test of SAD/Cast-up (mainly not dying due to file weirdness)
psithon2 Accesses basis sets, databases, plugins, and executables in non-install locations
cc43 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
dft2 DFT Functional Test
fci-h2o 6-31G H2O Test FCI Energy Point
psimrcc-pt2 Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
fci-h2o-2 6-31G H2O Test FCI Energy Point
props1 RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
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.
cc19 CCSD/cc-pVDZ dipole polarizability at two frequencies
casscf-sp CASSCF/6-31G** energy point
mints8 Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
dfccsd1 DF-CCSD cc-pVDZ energy for the H2O molecule.
ocepa2 OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical
dft-b3lyp Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs
cc5 RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
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.
dcft-grad4 Unrestricted DF-DCFT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set
cc18 RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
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
gibbs Test Gibbs free energies at 298 K of N2, H2O, and CH4.
scf3 File retention, docc, socc, and bond distances specified explicitly.
mp3-grad1 MP3 cc-pVDZ gradient for the H2O molecule.
omp3-4 SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
dfomp2-grad2 OMP2 cc-pVDZ energy for the NO molecule.
omp3-2 OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical
mp2-grad2 MP2 cc-pVDZ gradient for the NO radical
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.
cc22 ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.
fd-freq-gradient STO-3G frequencies for H2O by finite-differences of gradients
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.
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
cc10 ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical
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.
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.
cc21 ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)
dfomp2p5-grad2 DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.
cc17 Single point energies of multiple excited states with EOM-CCSD
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.
frac Carbon/UHF Fractionally-Occupied SCF Test Case
opt8 Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.
tu2-ch2-energy Sample UHF/6-31G** CH2 computation
fsapt2 A very quick correctness test of F-SAPT (see fsapt1 for a real example)
omp3-1 OMP3 cc-pVDZ energy for the H2O molecule
cbs-delta-energy Extrapolated energies with delta correction
ocepa3 OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical
fnocc2 Test G2 method for H2O
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.
pywrap-freq-g-sowreap Finite difference of gradients frequency, run in sow/reap mode.
fci-tdm-2 BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
dft-grad DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
ocepa-grad2 OCEPA cc-pVDZ gradient for the NO radical
dfmp2-grad4 DF-MP2 cc-pVDZ gradient for the NO molecule.
mp2-module OMP2 cc-pVDZ energy for the H2O molecule.
ci-multi BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
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.
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.
stability2 ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.
cc13a UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
cc25 Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
pywrap-checkrun-uhf This checks that all energy methods can run with a minimal input and set symmetry.
dfomp3-2 DF-OMP3 cc-pVDZ energy for the H2O+ cation
omp3-grad2 OMP3 cc-pVDZ gradient for the NO radical
scf7 Tests SCF gradient in the presence of a dipole field
ocepa-grad1 OCEPA cc-pVDZ gradient for the H2O molecule.
dfccd-grad1 DF-CCSD cc-pVDZ gradients for the H2O molecule.
pywrap-checkrun-rohf This checks that all energy methods can run with a minimal input and set symmetry.
dfcasscf-fzc-sp CASSCF/6-31G** energy point
psimrcc-fd-freq2 Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
opt2-fd SCF DZ allene geometry optimzation, with Cartesian input
scf-freq1 Analytic vs. finite difference DF-SCF frequency test for water.
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.
dfmp2-3 DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
cbs-xtpl-freq Various gradients for a strained helium dimer and water molecule
fd-freq-energy SCF STO-3G finite-difference frequencies from energies
dfomp3-grad1 DF-OMP3 cc-pVDZ gradients for the H2O molecule.
scf-guess-read2 Test if the the guess read in the same basis converges.
cc24 Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
dfomp2p5-grad1 DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.
scf-hess1 RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.
dcft-grad3 Restricted DF-DCFT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set
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.
cepa-module routing check on lccd, lccsd, cepa(0).
pywrap-opt-sowreap Finite difference optimization, run in sow/reap mode.
dfrasscf-sp 6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
mp2-def2 Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
dfccsdt1 DF-CCSD(T) cc-pVDZ energy for the H2O molecule.
nbody-he-cluster MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here