
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 on the
Wiki. Sample input files
can be found in the 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 |
---|---|
ocepa1 | OCEPA cc-pVDZ energy for the H2O molecule. |
dfmp2-grad2 | DF-MP2 cc-pVDZ gradient for the NO molecule. |
psimrcc-ccsd_t-3 | Mk-MRCCSD(T) single point. ![]() |
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. |
psimrcc-ccsd_t-2 | Mk-MRCCSD(T) single point. ![]() |
mp2-grad2 | MP2 cc-pVDZ gradient for the NO radical |
omp3-3 | OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical |
scf3 | are specified explicitly. |
mp2_5-grad2 | MP2.5 cc-pVDZ gradient for the NO radical |
dfomp2-2 | OMP2 cc-pVDZ energy for the NO molecule. |
mp2-def2 | Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
cc9a | ROHF-CCSD(T) cc-pVDZ energy for the ![]() |
psimrcc-sp1 | Mk-MRCCSD single point. ![]() |
omp2_5-grad2 | OMP2.5 cc-pVDZ gradient for the NO radical |
ocepa2 | OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical |
cc41 | RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
cc26 | Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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 |
adc1 | ADC/6-31G** on H2O |
psithon2 | Accesses basis sets, databases, plugins, and executables in non-install locations |
fd-gradient | SCF STO-3G finite-difference tests |
cepa1 | cc-pvdz H2O Test CEPA(1) Energy |
ocepa-grad2 | OCEPA cc-pVDZ gradient for the NO radical |
pywrap-molecule | Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
omp2_5-grad1 | OMP2.5 cc-pVDZ gradient for the H2O molecule. |
dfscf-bz2 | Benzene Dimer DF-HF/cc-pVDZ |
ocepa3 | OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical |
cisd-h2o+-2 | 6-31G** H2O+ Test CISD Energy Point |
frac | Carbon/UHF Fractionally-Occupied SCF Test Case |
omp2-grad1 | OMP2 cc-pVDZ gradient for the H2O molecule. |
cc53 | Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
fnocc1 | Test QCISD(T) for H2O/cc-pvdz Energy |
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. |
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. |
cc40 | RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm) |
dfmp2-4 | conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
omp2_5-2 | OMP2 cc-pVDZ energy for the H2O molecule. |
cdomp2-2 | OMP2 cc-pVDZ energy for the NO molecule. |
tu4-h2o-freq | Optimization followed by frequencies H2O HF/cc-pVDZ |
scf1 | RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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. |
fnocc3 | Test FNO-QCISD(T) computation |
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. |
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. |
cc42 | RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
omp2-grad2 | OMP2 cc-pVDZ gradient for the NO radical |
mints6 | Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
fd-freq-energy-large | SCF DZ finite difference frequencies by energies for C4NH4 |
fnocc2 | Test G2 method for H2O |
dft-grad | DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN |
cisd-sp-2 | 6-31G** H2O Test CISD Energy Point |
cc13a | UHF-CCSD(T)/cc-pVDZ ![]() |
omp3-5 | SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
pubchem2 | Superficial test of PubChem interface |
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. |
cc47 | EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
dfccdl1 | DF-CCDL cc-pVDZ energy for the H2O molecule. |
cc36 | CC2(RHF)/cc-pVDZ energy of H2O. |
fci-h2o | 6-31G H2O Test FCI Energy Point |
mints5 | Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
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. |
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. |
castup1 | Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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. |
omp2-3 | OMP2 cc-pVDZ energy for the NO radical |
fci-tdm-2 | BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
ci-multi | BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
cc18 | RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
dfccsd-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. |
cc43 | RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
scf2 | RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
omp3-2 | OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical |
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 |
cc52 | CCSD Response for H2O2 |
fci-dipole | 6-31G H2O Test FCI Energy Point |
min_input | This checks that all energy methods can run with a minimal input and set symmetry. |
pywrap-alias | Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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. |
omp3-4 | SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
cc45 | RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
dft2 | DFT Functional Test |
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) |
pywrap-opt-sowreap | Finite difference optimization, run in sow/reap mode. |
cc30 | CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
scf-bz2 | Benzene Dimer Out-of-Core HF/cc-pVDZ |
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. |
cdomp2-1 | OMP2 cc-pVDZ energy for the H2O molecule. |
dfomp2-4 | OMP2 cc-pVDZ energy for the NO molecule. |
dfomp2-1 | OMP2 cc-pVDZ energy for the H2O molecule. |
psimrcc-fd-freq2 | Mk-MRCCSD frequencies. ![]() |
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. |
opt2 | SCF DZ allene geometry optimzation, with Cartesian input |
cepa0-grad1 | CEPA0 cc-pVDZ gradient for the H2O molecule. |
ocepa-freq1 | OCEPA cc-pVDZ freqs for C2H2 |
cisd-h2o+-1 | 6-31G** H2O+ Test CISD Energy Point |
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. |
large_atoms | Sample with post-Argon atoms |
scf-guess-read | Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
cc31 | CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
cc9 | UHF-CCSD(T) cc-pVDZ frozen-core energy for the ![]() |
cisd-opt-fd | H2O CISD/6-31G** Optimize Geometry by Energies |
cc15 | RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis ![]() |
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. |
scf-bs | UHF and broken-symmetry UHF energy for molecular hydrogen. |
cubeprop | RHF orbitals and density for water. |
dfccsdl1 | DF-CCSDL cc-pVDZ energy for the H2O molecule. |
sapt5 | SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
cc38 | RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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) |
dft1 | DFT Functional Test |
psimrcc-ccsd_t-1 | Mk-MRCCSD(T) single point. ![]() |
cepa2 | cc-pvdz H2O Test ACPF Energy/Properties |
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. |
dft-freq | Frequencies for H2O B3LYP/6-31G* at optimized geometry |
fci-h2o-2 | 6-31G H2O Test FCI Energy Point |
cisd-h2o+-0 | 6-31G** H2O+ Test CISD Energy Point |
mp3-grad2 | MP3 cc-pVDZ gradient for the NO radical |
pywrap-freq-e-sowreap | Finite difference of energies frequency, run in sow/reap mode. |
cc6 | Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
dfmp2-grad1 | DF-MP2 cc-pVDZ gradients for the H2O molecule. |
fci-h2o-fzcv | 6-31G H2O Test FCI Energy Point |
adc2 | ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other |
mom | Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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. |
fnocc4 | Test FNO-DF-CCSD(T) energy |
psimrcc-pt2 | Mk-MRPT2 single point. ![]() |
dfccd1 | DF-CCD cc-pVDZ energy for the H2O molecule. |
omp3-grad2 | OMP3 cc-pVDZ gradient for the NO radical |
cc54 | CCSD dipole with user-specified basis set |
cc25 | Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
cc46 | EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
cc23 | ROHF-EOM-CCSD/DZ analytic gradient lowest ![]() |
tu2-ch2-energy | Sample UHF/6-31G** CH2 computation |
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. |
pywrap-cbs1 | Various basis set extrapolation tests |
pywrap-db3 | Test that Python Molecule class processes geometry like psi4 Molecule class. |
scf5 | Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
psithon1 | Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
cc55 | EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
cc8a | ROHF-CCSD(T) cc-pVDZ frozen-core energy for the ![]() |
tu5-sapt | Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
cc2 | 6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
pcm_scf | pcm |
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. |
dcft-grad1 | DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set |
cc34 | RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
opt1 | SCF STO-3G geometry optimzation, with Z-matrix input |
mp2_5-grad1 | MP2.5 cc-pVDZ gradient for the H2O molecule. |
cepa0-grad2 | CEPA cc-pVDZ gradient for the NO radical |
rasci-h2o | RASCI/6-31G** H2O Energy Point |
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. |
cc21 | ROHF-EOM-CCSD/DZ analytic gradient lowest ![]() |
cc8b | ROHF-CCSD cc-pVDZ frozen-core energy for the ![]() |
dcft6 | DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested. |
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. |
mcscf1 | ROHF 6-31G** energy of the ![]() |
cc4a | RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
cc39 | RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
dfccd-grad1 | DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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. |
mcscf2 | TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
mp2-1 | All-electron MP2 6-31G** geometry optimization of water |
omp2-4 | SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
psimrcc-fd-freq1 | Mk-MRCCSD single point. ![]() |
scf11-freq-from-energies | Test frequencies by finite differences of energies for planar C4NH4 TS |
dfmp2-3 | DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
opt7 | Various constrained energy minimizations of HOOH with cc-pvdz RHF. For the “frozen” bonds, angles and dihedrals, these coordinates are constrained to remain at their initial values. For “fixed” bonds, angles, or dihedrals, the equilibrium (final) value of the coordinate is provided by the user. |
dfmp2-grad4 | DF-MP2 cc-pVDZ gradient for the NO 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. |
omp2-5 | SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
omp2-1 | OMP2 cc-pVDZ energy for the H2O molecule. |
omp3-grad1 | OMP3 cc-pVDZ gradient for the H2O molecule. |
cc29 | CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
cc12 | Single point energies of multiple excited states with EOM-CCSD |
cc8c | ROHF-CCSD cc-pVDZ frozen-core energy for the ![]() |
pywrap-checkrun-rhf | This checks that all energy methods can run with a minimal input and set symmetry. |
rasscf-sp | 6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
stability1 | UHF->UHF stability analysis test for BH with cc-pVDZ |
opt3 | SCF cc-pVDZ geometry optimzation, with Z-matrix input |
dfccsd1 | DF-CCSD cc-pVDZ energy for the H2O molecule. |
pywrap-checkrun-uhf | This checks that all energy methods can run with a minimal input and set symmetry. |
cc5 | RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion |
cc35 | CC3(ROHF)/cc-pVDZ H2O ![]() |
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. |
scf6 | Tests RHF/ROHF/UHF SCF gradients |
cc50 | EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
zaptn-nh2 | ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
casscf-sp | CASSCF/6-31G** energy point |
props1 | RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
omp3-1 | OMP3 cc-pVDZ energy for the H2O molecule |
mints3 | Test individual integral objects for correctness. |
dfomp2-grad1 | DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
gibbs | Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
cc51 | EOM-CC3/cc-pVTZ on H2O |
cc1 | RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
fd-freq-energy | SCF STO-3G finite-difference frequencies from energies |
cc32 | CC3/cc-pVDZ H2O ![]() |
dft1-alt | DFT Functional Test |
cc3 | cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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. |
cc17 | Single point energies of multiple excited states with EOM-CCSD |
opt1-fd | SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
ocepa-grad1 | OCEPA cc-pVDZ gradient for the H2O molecule. |
cc24 | Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
omp2_5-1 | OMP2 cc-pVDZ energy for the H2O molecule. |
tu6-cp-ne2 | Example potential energy surface scan and CP-correction for Ne2 |
dfomp2-3 | OMP2 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. |
mints8 | Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
pywrap-db2 | Database calculation, run in sow/reap mode. |
dcft7 | DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
mp3-grad1 | MP3 cc-pVDZ gradient for the H2O molecule. |
mp2-grad1 | MP2 cc-pVDZ gradient for the H2O molecule. |
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. |
cc22 | ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in ![]() |
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. |
cc14 | ROHF-CCSD/cc-pVDZ ![]() |
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) |
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. |
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. |
cc33 | CC3(UHF)/cc-pVDZ H2O ![]() |
tu1-h2o-energy | Sample HF/cc-pVDZ H2O computation |
cc11 | Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
cc37 | CC2(UHF)/cc-pVDZ energy of H2O+. |
opt6 | Various constrained energy minimizations of HOOH with cc-pvdz RHF |
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. |
opt4 | SCF cc-pVTZ geometry optimzation, with Z-matrix input |
cc28 | CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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. |
dfomp2-grad2 | OMP2 cc-pVDZ energy for the NO molecule. |
psimrcc-ccsd_t-4 | Mk-MRCCSD(T) single point. ![]() |
omp2-2 | OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
fci-tdm | He2+ FCI/cc-pVDZ Transition Dipole Moment |
cc48 | reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
casscf-fzc-sp | CASSCF/6-31G** energy point |
dfmp2-grad3 | DF-MP2 cc-pVDZ gradients for the H2O molecule. |
cc19 | CCSD/cc-pVDZ dipole polarizability at two frequencies |
cc27 | Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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. |
cc13 | UHF-CCSD/cc-pVDZ ![]() |
opt2-fd | SCF DZ allene geometry optimzation, with Cartesian input |
fd-freq-gradient | STO-3G frequencies for H2O by finite-differences of gradients |
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. |
cisd-sp | 6-31G** H2O Test CISD Energy Point |
cepa3 | cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
tu3-h2o-opt | Optimize H2O HF/cc-pVDZ |
pcm_dft | pcm |
cc10 | ROHF-CCSD cc-pVDZ energy for the ![]() |
cisd-h2o-clpse | 6-31G** H2O Test CISD Energy Point with subspace collapse |
cc49 | EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
fd-freq-gradient-large | SCF DZ finite difference frequencies by energies for C4NH4 |
opt5 | 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
cc16 | UHF-B-CCD(T)/cc-pVDZ ![]() ![]() |
dft-pbe0-2 | Internal match to psi4, test to match to literature values in litref.in/litref.out |
props3 | DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
cc8 | UHF-CCSD(T) cc-pVDZ frozen-core energy for the ![]() |
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. |