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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.

Input File Description
cc34 RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
omp2_5-2 OMP2 cc-pVDZ energy for the H2O molecule.
ocepa3 OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical
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.
mp2-grad2 MP2 cc-pVDZ gradient for the NO radical
omp2-3 OMP2 cc-pVDZ energy for the NO radical
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.
cepa0-grad1 CEPA0 cc-pVDZ gradient 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.
cc25 Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
tu6-cp-ne2 Example potential energy surface scan and CP-correction for Ne2
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.
pywrap-checkrun-rhf This checks that all energy methods can run with a minimal input and set symmetry.
ocepa1 OCEPA 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.
tu2-ch2-energy Sample UHF/6-31G** CH2 computation
cepa2 cc-pvdz H2O Test ACPF Energy/Properties
cc46 EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
omp2_5-grad2 OMP2.5 cc-pVDZ gradient for the NO radical
pywrap-db3 Test that Python Molecule class processes geometry like psi4 Molecule class.
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.
cc29 CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
scf3 are specified explicitly.
cisd-opt-fd H2O CISD/6-31G** Optimize Geometry by Energies
mp2-grad1 MP2 cc-pVDZ gradient for the H2O molecule.
cc48 reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
cc51 EOM-CC3/cc-pVTZ on H2O
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.
scf5 Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
pywrap-checkrun-uhf This checks that all energy methods can run with a minimal input and set symmetry.
cc24 Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
cc47 EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
cisd-sp-2 6-31G** H2O Test CISD Energy Point
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.
fnocc4 Test FNO-DF-CCSD(T) energy
scf1 RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
cc50 EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
cc5a RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
cc40 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
cc9a ROHF-CCSD(T) cc-pVDZ energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
cc5 RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
dcft6 DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested.
psimrcc-fd-freq1 Mk-MRCCSD single point. ^3 \Sigma ^- O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
tu5-sapt Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
omp2_5-1 OMP2 cc-pVDZ energy for the H2O molecule.
cc1 RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
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.
dft-pbe0-2 Internal match to psi4, test to match to literature values in litref.in/litref.out
dftd3-energy Exercises the various DFT-D corrections, both through python directly and through c++
cc8c ROHF-CCSD cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
cc49 EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
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.
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).
mp3-grad2 MP3 cc-pVDZ gradient for the NO radical
ocepa-freq1 OCEPA cc-pVDZ freqs for C2H2
mints6 Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
props3 DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
mp2_5-grad2 MP2.5 cc-pVDZ gradient for the NO radical
omp2_5-grad1 OMP2.5 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.
omp3-3 OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical
cc54 CCSD dipole with user-specified basis set
tu4-h2o-freq Frequencies for H2O HF/cc-pVDZ at optimized geometry
fci-dipole 6-31G H2O Test FCI Energy Point
pywrap-opt-sowreap Finite difference optimization, run in sow/reap mode.
rasci-h2o RASCI/6-31G** H2O Energy Point
cc11 Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
cc30 CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
dft-grad DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
mcscf2 TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
cc8a ROHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
omp3-grad2 OMP3 cc-pVDZ gradient for the NO radical
omp2-1 OMP2 cc-pVDZ energy for the H2O molecule.
cisd-h2o+-0 6-31G** H2O+ Test CISD Energy Point
cc16 UHF-B-CCD(T)/cc-pVDZ ^{3}B_1 CH2 single-point energy (fzc, MO-basis \langle ab|cd \rangle )
cc52 CCSD Response for H2O2
cc26 Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
opt5 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
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.
omp2-4 SCS-OMP2 cc-pVDZ geometry optimization for the H2O 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.
ci-multi BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
pywrap-alias Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
mcscf1 ROHF 6-31G** energy of the ^{3}B_1 state of CH2, with Z-matrix input. The occupations are specified explicitly.
fci-h2o-fzcv 6-31G H2O Test FCI Energy Point
dft1 DFT Functional Test
fd-gradient SCF STO-3G finite-difference tests
pywrap-db2 Database calculation, run in sow/reap mode.
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.
scf2 RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
min_input This checks that all energy methods can run with a minimal input and set symmetry.
cepa0-grad2 CEPA cc-pVDZ gradient for the NO radical
mints3 Test individual integral objects for correctness.
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.
cc13a UHF-CCSD(T)/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-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.
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.
mrcc4 CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC
cc33 CC3(UHF)/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
opt1-fd SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
omp2-grad1 OMP2 cc-pVDZ gradient for the H2O molecule.
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.
cc15 RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \langle ab|cd \rangle)
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)
cc14 ROHF-CCSD/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic 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.
pywrap-cbs1 Various basis set extrapolation tests
cc28 CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
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.
dftd3-grad DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme’s dftd3 program for -D2 gradients
cc18 RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
omp3-1 OMP3 cc-pVDZ energy for the H2O molecule
cc6 Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
dft1-alt DFT Functional Test
tu1-h2o-energy Sample HF/cc-pVDZ H2O computation
omp3-grad1 OMP3 cc-pVDZ gradient for the H2O molecule.
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)
cc19 CCSD/cc-pVDZ dipole polarizability at two frequencies
omp3-5 SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
opt6 Various constrained energy minimizations of HOOH with cc-pvdz RHF
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.
fci-tdm He2+ FCI/cc-pVDZ Transition Dipole Moment
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.
mp2-1 All-electron MP2 6-31G** geometry optimization of water
ocepa2 OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical
dft-freq Frequencies for H2O B3LYP/6-31G* at optimized geometry
fci-h2o-2 6-31G H2O Test FCI Energy Point
cc9 UHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
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.
cc3 cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
sapt5 SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
cc12 Single point energies of multiple excited states with EOM-CCSD
cc31 CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
cepa3 cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
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.
zaptn-nh2 ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
dfmp2-3 DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
psimrcc-fd-freq2 Mk-MRCCSD frequencies. ^1A_1 O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
mp3-grad1 MP3 cc-pVDZ gradient for the H2O molecule.
omp3-2 OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical
opt1 SCF STO-3G geometry optimzation, with Z-matrix input
pywrap-freq-e-sowreap Finite difference of energies frequency, run in sow/reap mode.
fnocc1 Test QCISD(T) for H2O/cc-pvdz Energy
cc53 Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
psimrcc-sp1 Mk-MRCCSD single point. ^3 \Sigma ^- O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
cisd-h2o+-1 6-31G** H2O+ Test CISD Energy Point
scf-bz2 Benzene Dimer Out-of-Core HF/cc-pVDZ
cc35 CC3(ROHF)/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
fd-freq-energy SCF STO-3G finite-difference frequencies from energies
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.
fci-tdm-2 BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
mom Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
mrcc1 CCSDT cc-pVDZ energy for the H2O molecule using MRCC
gibbs Test Gibbs free energies at 298 K of N2, H2O, and CH4.
tu3-h2o-opt Optimize H2O HF/cc-pVDZ
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.
dft2 DFT Functional Test
scf6 Tests RHF/ROHF/UHF SCF gradients
fci-h2o 6-31G H2O Test FCI Energy Point
dft-psivar HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly.
cc42 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
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.
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.
fnocc3 Test FNO-QCISD(T) computation
ocepa-grad1 OCEPA cc-pVDZ gradient for the H2O molecule.
dcft1 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 MO Basis.
cc37 CC2(UHF)/cc-pVDZ energy of H2O+.
dfscf-bz2 Benzene Dimer DF-HF/cc-pVDZ
mrcc3 CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC.
opt3 SCF cc-pVDZ geometry optimzation, with Z-matrix input
cc21 ROHF-EOM-CCSD/DZ analytic gradient lowest ^{2}A_1 excited state of H2O+ (B1 excitation)
cc36 CC2(RHF)/cc-pVDZ energy of H2O.
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.
cisd-sp 6-31G** H2O Test CISD Energy Point
cc8b ROHF-CCSD cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
fd-freq-gradient-large SCF DZ finite difference frequencies by energies for C4NH4
opt2 SCF DZ allene geometry optimzation, with Cartesian input
omp3-4 SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
cc10 ROHF-CCSD cc-pVDZ energy for the ^2\Sigma^+ state of the CN radical
fnocc2 Test G2 method for H2O
cc17 Single point energies of multiple excited states with EOM-CCSD
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)
cc45 RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
cc4a RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
adc1 ADC/6-31G** on H2O
pywrap-checkrun-rohf This checks that all energy methods can run with a minimal input and set symmetry.
props1 RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
cc22 ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in ^{3}B_1 CH2.
frac Carbon/UHF Fractionally-Occupied SCF Test Case
adc2 ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
ocepa-grad2 OCEPA cc-pVDZ gradient for the NO radical
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.
dfmp2-4 conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
omp2-grad2 OMP2 cc-pVDZ gradient for the NO radical
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.
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.
cc39 RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
omp2-2 OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
fd-freq-energy-large SCF DZ finite difference frequencies by energies for C4NH4
opt2-fd SCF DZ allene geometry optimzation, with Cartesian input
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.
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
cc32 CC3/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
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
mints5 Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
castup1 Test of SAD/Cast-up (mainly not dying due to file weirdness)
mcscf3 RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
cisd-h2o+-2 6-31G** H2O+ Test CISD 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
cc13 UHF-CCSD/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic gradients
omp2-5 SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
cc41 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, 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.
psimrcc-pt2 Mk-MRPT2 single point. ^1A_1 F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
psithon1 Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
cc8 UHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
cepa1 cc-pvdz H2O Test CEPA(1) Energy
cc2 6-31G** H2O CCSD optimization by energies, with Z-Matrix input
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.
mp2_5-grad1 MP2.5 cc-pVDZ gradient for the H2O molecule.
cisd-h2o-clpse 6-31G** H2O Test CISD Energy Point with subspace collapse
scf11-freq-from-energies Test frequencies by finite differences of energies for planar C4NH4 TS
cc38 RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
cc27 Single point gradient of 1-1B2 state of H2O with EOM-CCSD
opt4 SCF cc-pVTZ geometry optimzation, with Z-matrix input

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