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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 make tests in the compilation directory. 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
cc6 Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
pywrap-opt-sowreap Finite difference optimization, run in sow/reap mode.
cc51 EOM-CC3/cc-pVTZ on H2O
dfomp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
psimrcc-sp1 Mk-MRCCSD single point. ^3 \Sigma ^- O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
cc8a ROHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
cc8 UHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
omp3-2 OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical
cc31 CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
cc32 CC3/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
cc1 RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
scf2 RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
mom Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
cc17 Single point energies of multiple excited states with EOM-CCSD
mrcc3 CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC.
scf3 are specified explicitly.
omp2-5 SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
cc42 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
cc11 Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
scf5 Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
cc23 ROHF-EOM-CCSD/DZ analytic gradient lowest ^{2}B_1 state of H2O+ (A1 excitation)
cc43 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
cc52 CCSD Response for H2O2
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.
omp2_5-grad1 OMP2.5 cc-pVDZ gradient for the H2O molecule.
cc39 RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
mints8 Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
cc47 EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
cc36 CC2(RHF)/cc-pVDZ energy of H2O.
dft-grad DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
mrcc1 CCSDT cc-pVDZ energy for the H2O molecule using MRCC
dfscf-bz2 Benzene Dimer DF-HF/cc-pVDZ
opt4 SCF cc-pVTZ geometry optimzation, with Z-matrix input
dft1-alt DFT Functional Test
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.
fci-tdm He2+ FCI/cc-pVDZ Transition Dipole Moment
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.
mcscf3 RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
adc2 ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
cc2 6-31G** H2O CCSD optimization by energies, with Z-Matrix input
omp3-grad2 OMP3 cc-pVDZ gradient for the NO radical
cc9a ROHF-CCSD(T) cc-pVDZ energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
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.
opt5 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
cc33 CC3(UHF)/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
fnocc1 Test QCISD(T) for H2O/cc-pvdz Energy
omp2-grad1 OMP2 cc-pVDZ gradient for the H2O molecule.
cc13 UHF-CCSD/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic gradients
fd-freq-gradient STO-3G frequencies for H2O by finite-differences of gradients
pywrap-molecule Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
cc27 Single point gradient of 1-1B2 state of H2O with EOM-CCSD
cepa0-grad2 CEPA cc-pVDZ gradient for the NO radical
cepa1 cc-pvdz H2O Test CEPA(1) Energy
opt6 Various constrained energy minimizations of HOOH with cc-pvdz RHF
cc28 CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
omp3-grad1 OMP3 cc-pVDZ gradient for the H2O molecule.
mp2-def2 Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
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.
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.
cc45 RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
cc8c ROHF-CCSD cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
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.
mp3-grad2 MP3 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
dft2 DFT Functional Test
omp2_5-2 OMP2 cc-pVDZ energy for the H2O molecule.
cisd-h2o+-0 6-31G** H2O+ Test CISD Energy Point
dft-pbe0-2 Internal match to psi4, test to match to literature values in litref.in/litref.out
psimrcc-pt2 Mk-MRPT2 single point. ^1A_1 F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
dcft7 DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.
cc34 RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
gibbs Test Gibbs free energies at 298 K of N2, H2O, and CH4.
ocepa3 OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical
fci-tdm-2 BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
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.
omp2_5-grad2 OMP2.5 cc-pVDZ gradient for the NO radical
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
opt1 SCF STO-3G geometry optimzation, with Z-matrix input
ocepa-freq1 OCEPA cc-pVDZ freqs for C2H2
omp2-1 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)
cisd-opt-fd H2O CISD/6-31G** Optimize Geometry by Energies
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.
fci-h2o-2 6-31G H2O Test FCI Energy Point
cc25 Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
mints5 Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
cc16 UHF-B-CCD(T)/cc-pVDZ ^{3}B_1 CH2 single-point energy (fzc, MO-basis \langle ab|cd \rangle )
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.
cc14 ROHF-CCSD/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic gradients
cc5 RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
ocepa1 OCEPA cc-pVDZ energy for the H2O molecule.
dfmp2-3 DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
cc55 EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
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.
pywrap-checkrun-uhf This checks that all energy methods can run with a minimal input and set symmetry.
mp2-grad2 MP2 cc-pVDZ gradient for the NO radical
ocepa2 OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical
pywrap-freq-e-sowreap Finite difference of energies frequency, run in sow/reap mode.
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.
cisd-h2o-clpse 6-31G** H2O Test CISD Energy Point with subspace collapse
omp3-4 SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
opt2 SCF DZ allene geometry optimzation, with Cartesian input
cc9 UHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
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.
dft-freq Frequencies for H2O B3LYP/6-31G* at optimized geometry
cc46 EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
cc4a RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
cc48 reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
cc12 Single point energies of multiple excited states with EOM-CCSD
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.
fnocc3 Test FNO-QCISD(T) computation
cc37 CC2(UHF)/cc-pVDZ energy of H2O+.
cepa0-grad1 CEPA0 cc-pVDZ gradient for the H2O molecule.
dfomp2-2 OMP2 cc-pVDZ energy for the NO molecule.
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.
tu1-h2o-energy Sample HF/cc-pVDZ H2O 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-checkrun-rhf This checks that all energy methods can run with a minimal input and set symmetry.
min_input This checks that all energy methods can run with a minimal input and set symmetry.
cc30 CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
omp2-3 OMP2 cc-pVDZ energy for the NO radical
fnocc4 Test FNO-DF-CCSD(T) energy
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.
cc22 ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in ^{3}B_1 CH2.
omp2-grad2 OMP2 cc-pVDZ gradient for the NO radical
cisd-sp-2 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.
omp2-2 OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
opt1-fd SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
cc8b ROHF-CCSD cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
fci-h2o 6-31G H2O Test FCI Energy Point
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.
cc40 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
cc53 Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
frac Carbon/UHF Fractionally-Occupied SCF Test Case
pubchem1 Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, at the UHF an ROHF levels of theory.
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.
dfomp2-3 OMP2 cc-pVDZ energy for the H2O molecule.
dfomp2-4 OMP2 cc-pVDZ energy for the NO 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.
pywrap-db2 Database calculation, run in sow/reap mode.
tu2-ch2-energy Sample UHF/6-31G** CH2 computation
fci-h2o-fzcv 6-31G H2O Test FCI Energy Point
cdomp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
cisd-h2o+-1 6-31G** H2O+ Test CISD Energy Point
sapt5 SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
mp2-1 All-electron MP2 6-31G** geometry optimization of water
pywrap-cbs1 Various basis set extrapolation tests
cc54 CCSD dipole with user-specified basis set
opt3 SCF cc-pVDZ geometry optimzation, with Z-matrix input
fci-dipole 6-31G H2O Test FCI Energy Point
omp3-3 OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical
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.
cc50 EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
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.
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
scf11-freq-from-energies Test frequencies by finite differences of energies for planar C4NH4 TS
pywrap-alias Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
pywrap-db3 Test that Python Molecule class processes geometry like psi4 Molecule class.
mcscf2 TCSCF cc-pVDZ energy of asymmetrically displaced ozone, 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)
fnocc2 Test G2 method for H2O
cc49 EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
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 apecified 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.
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.
cc18 RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
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.
tu4-h2o-freq Frequencies for H2O HF/cc-pVDZ at optimized geometry
cc5a RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
cc3 cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
cc35 CC3(ROHF)/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
psithon1 Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
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)
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.
props3 DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
adc1 ADC/6-31G** on H2O
omp3-1 OMP3 cc-pVDZ energy for the H2O molecule
mints3 Test individual integral objects for correctness.
fd-freq-energy SCF STO-3G finite-difference frequencies from energies
cc26 Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
cc10 ROHF-CCSD cc-pVDZ energy for the ^2\Sigma^+ state of the CN radical
omp2-4 SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
ocepa-grad2 OCEPA cc-pVDZ gradient for the NO radical
ocepa-grad1 OCEPA cc-pVDZ gradient for the H2O molecule.
scf6 Tests RHF/ROHF/UHF SCF gradients
fd-gradient SCF STO-3G finite-difference tests
scf1 RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
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.
tu3-h2o-opt Optimize H2O HF/cc-pVDZ
tu6-cp-ne2 Example potential energy surface scan and CP-correction for Ne2
mp2_5-grad1 MP2.5 cc-pVDZ gradient for the H2O molecule.
pywrap-checkrun-rohf This checks that all energy methods can run with a minimal input and set symmetry.
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.
props1 RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
cc13a UHF-CCSD(T)/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic gradients
cisd-h2o+-2 6-31G** H2O+ Test CISD Energy Point
mp3-grad1 MP3 cc-pVDZ gradient 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
psithon2 Accesses basis sets, databases, plugins, and executables in non-install locations
cc41 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
dfmp2-4 conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
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.
dcft6 DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested.
mrcc4 CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC
mrcc2 CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC. This example builds up from CCSD. First CCSD, then CCSDT, finally CCSDT(Q).
cc19 CCSD/cc-pVDZ dipole polarizability at two frequencies
cc29 CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
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.
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.
cepa3 cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
scf-bz2 Benzene Dimer Out-of-Core HF/cc-pVDZ
dft-psivar HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly.
castup1 Test of SAD/Cast-up (mainly not dying due to file weirdness)
psimrcc-fd-freq2 Mk-MRCCSD frequencies. ^1A_1 O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
cc21 ROHF-EOM-CCSD/DZ analytic gradient lowest ^{2}A_1 excited state of H2O+ (B1 excitation)
cisd-sp 6-31G** H2O Test CISD Energy Point
cc24 Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
mp2-grad1 MP2 cc-pVDZ gradient for the H2O molecule.
cc38 RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
cdomp2-2 OMP2 cc-pVDZ energy for the NO molecule.
dcft-grad1 DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set
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.
fd-freq-gradient-large SCF DZ finite difference frequencies by energies for C4NH4
cepa2 cc-pvdz H2O Test ACPF Energy/Properties
fd-freq-energy-large SCF DZ finite difference frequencies by energies for C4NH4
tu5-sapt Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
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_5-grad2 MP2.5 cc-pVDZ gradient for the NO radical
opt2-fd SCF DZ allene geometry optimzation, with Cartesian input
zaptn-nh2 ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
mcscf1 ROHF 6-31G** energy of the ^{3}B_1 state of CH2, with Z-matrix input. The occupations are specified explicitly.
omp2_5-1 OMP2 cc-pVDZ energy for the H2O molecule.
rasci-h2o RASCI/6-31G** H2O Energy Point
dft1 DFT Functional Test
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-fd-freq1 Mk-MRCCSD single point. ^3 \Sigma ^- O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

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