Input File | Description
--- | ---
cc49 | EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
omp2_5-2 | OMP2 cc-pVDZ energy for the H2O molecule.
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.
cepa2 | cc-pvdz H2O Test ACPF Energy/Properties
fnocc1 | Test QCISD(T) for H2O/cc-pvdz Energy
omp2-5 | SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
mp3-grad1 | MP3 cc-pVDZ gradient for the H2O molecule.
cc24 | Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
dft-freq | Frequencies for H2O B3LYP/6-31G* at optimized geometry
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.
cisd-h2o-clpse | 6-31G** H2O Test CISD Energy Point with subspace collapse
dfccsd1 | DF-CCSD cc-pVDZ energy for the H2O molecule.
cc43 | RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
cc8 | UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input.
dfscf-bz2 | Benzene Dimer DF-HF/cc-pVDZ
mp2-grad1 | MP2 cc-pVDZ gradient for the H2O molecule.
psithon2 | Accesses basis sets, databases, plugins, and executables in non-install locations
cc48 | reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
cc14 | ROHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients
dfccd1 | DF-CCD cc-pVDZ energy for the H2O molecule.
cisd-opt-fd | H2O CISD/6-31G** Optimize Geometry by Energies
mp2_5-grad2 | MP2.5 cc-pVDZ gradient for the NO radical
dfomp2-4 | OMP2 cc-pVDZ energy for the NO molecule.
cc51 | EOM-CC3/cc-pVTZ on H2O
props3 | DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
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.
tu3-h2o-opt | Optimize H2O HF/cc-pVDZ
cc50 | EOM-CC3(ROHF) 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 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.
omp2_5-grad2 | OMP2.5 cc-pVDZ gradient for the NO radical
cc46 | EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
cc3 | cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
cisd-h2o+-1 | 6-31G** H2O+ Test CISD Energy Point
cc2 | 6-31G** H2O CCSD optimization by energies, with Z-Matrix input
dfomp2-grad1 | DF-OMP2 cc-pVDZ gradients for the H2O molecule.
cc5a | RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
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.

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.

cisd-h2o+-2 | 6-31G** H2O+ Test CISD Energy Point
cc1 | RHF-CCSD 6-31G** all-electron optimization of 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.
dft1 | DFT Functional Test

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.

cc15 | RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis )
cc13 | UHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients
cc10 | ROHF-CCSD cc-pVDZ energy for the state of the CN radical
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.
tu6-cp-ne2 | Example potential energy surface scan and CP-correction for Ne2
dfmp2-grad1 | DF-MP2 cc-pVDZ gradients for the H2O molecule.
stability1 | UHF->UHF stability analysis test for BH with cc-pVDZ
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.
dft-pbe0-2 | Internal match to psi4, test to match to literature values in litref.in/litref.out
ocepa-grad1 | OCEPA cc-pVDZ gradient for the H2O molecule.
cc37 | CC2(UHF)/cc-pVDZ energy of H2O+.
cc13a | UHF-CCSD(T)/cc-pVDZ CH2 geometry optimization via analytic gradients
cc45 | RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
casscf-sp | CASSCF/6-31G** energy point
omp2-4 | SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
dfccsd-grad1 | DF-CCSD cc-pVDZ gradients for the H2O molecule.
scf11-freq-from-energies | Test frequencies by finite differences of energies for planar C4NH4 TS
cc35 | CC3(ROHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996)
cc8c | ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input.
psithon1 | Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
omp2_5-grad1 | OMP2.5 cc-pVDZ gradient for the H2O molecule.
fnocc4 | Test FNO-DF-CCSD(T) energy
fci-h2o-2 | 6-31G H2O Test FCI Energy Point
cdomp2-1 | OMP2 cc-pVDZ energy for the H2O molecule.
cepa0-grad1 | CEPA0 cc-pVDZ gradient for the H2O molecule.
scf6 | Tests RHF/ROHF/UHF SCF gradients
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.
cc52 | CCSD Response for H2O2
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-molecule | Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
tu1-h2o-energy | Sample HF/cc-pVDZ H2O computation
omp3-grad2 | OMP3 cc-pVDZ gradient for the NO radical
mints5 | Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
dfmp2-grad4 | DF-MP2 cc-pVDZ gradient for the NO molecule.
large_atoms | Sample with post-Argon atoms
mp2-grad2 | MP2 cc-pVDZ gradient for the NO radical
ocepa3 | OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical
cc11 | Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
cisd-sp-2 | 6-31G** H2O Test CISD Energy Point
mcscf2 | TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
dfomp2-2 | OMP2 cc-pVDZ energy 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.
props1 | RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
dft2 | DFT Functional Test
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.
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.
cisd-h2o+-0 | 6-31G** H2O+ Test CISD Energy Point
omp3-5 | SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
cc55 | EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
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.
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.
dfmp2-grad3 | DF-MP2 cc-pVDZ gradients for the H2O molecule.
pywrap-cbs1 | Various basis set extrapolation tests
fd-freq-energy | SCF STO-3G finite-difference frequencies from energies
psimrcc-ccsd_t-3 | Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
scf-bs | UHF and broken-symmetry UHF energy for molecular hydrogen.
opt1 | SCF STO-3G geometry optimzation, with Z-matrix input
cepa3 | cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
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
tu5-sapt | Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
pubchem2 | Superficial test of PubChem interface
rasscf-sp | 6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
scf1 | RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
dft1-alt | DFT Functional Test
dcft-grad1 | DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set
dfomp2-1 | OMP2 cc-pVDZ energy for the H2O molecule.
cc9 | UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input.
opt2 | SCF DZ allene geometry optimzation, with Cartesian input
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.
fci-dipole | 6-31G H2O Test FCI Energy Point
ci-multi | BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
cc42 | RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
cc18 | RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
pcm_dft | pcm
cc36 | CC2(RHF)/cc-pVDZ energy of H2O.
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)
cc40 | RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
cc32 | CC3/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996)
psimrcc-sp1 | Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
casscf-fzc-sp | CASSCF/6-31G** energy point
cc12 | Single point energies of multiple excited states with EOM-CCSD
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
omp2-1 | OMP2 cc-pVDZ energy for the H2O molecule.
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-freq-e-sowreap | Finite difference of energies frequency, run in sow/reap mode.
dfccsdl1 | DF-CCSDL cc-pVDZ energy for the H2O molecule.
ocepa2 | OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical
pywrap-opt-sowreap | Finite difference optimization, run in sow/reap mode.
opt5 | 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
cc30 | CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
mints6 | Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
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.

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.

cc41 | RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
dfomp2-3 | OMP2 cc-pVDZ energy for the H2O molecule.
fnocc2 | Test G2 method for H2O
dfmp2-3 | DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
sapt5 | SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
pcm_scf | pcm
mcscf3 | RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
pywrap-alias | Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
ocepa-grad2 | OCEPA cc-pVDZ gradient for the NO radical
fd-freq-gradient-large | SCF DZ finite difference frequencies by energies for C4NH4
cc54 | CCSD dipole with user-specified basis set
psimrcc-pt2 | Mk-MRPT2 single point. F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
cc9a | ROHF-CCSD(T) cc-pVDZ energy for the state of the CN radical, with Z-matrix input.
mp2-def2 | Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
mints3 | Test individual integral objects for correctness.
fci-h2o | 6-31G H2O Test FCI Energy Point
dcft6 | DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested.

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.

cc8b | ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input.
scf2 | RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
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.
cc33 | CC3(UHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996)
mints8 | Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
opt3 | SCF cc-pVDZ geometry optimzation, with Z-matrix input
cc25 | Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
psimrcc-ccsd_t-4 | Mk-MRCCSD(T) single point. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
castup1 | Test of SAD/Cast-up (mainly not dying due to file weirdness)
pywrap-db2 | Database calculation, run in sow/reap mode.
sapt3 | SAPT2+3(CCD) aug-cc-pVDZ computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.
cc39 | RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
fci-tdm-2 | BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
psimrcc-fd-freq2 | Mk-MRCCSD frequencies. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
omp2-grad1 | OMP2 cc-pVDZ gradient for the H2O molecule.
omp2-3 | OMP2 cc-pVDZ energy for the NO radical
omp2-2 | OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
cc6 | Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
adc2 | ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
cisd-sp | 6-31G** H2O Test CISD Energy Point
pywrap-checkrun-convcrit | Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy.
rasci-h2o | RASCI/6-31G** H2O Energy Point
omp3-4 | SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
cdomp2-2 | OMP2 cc-pVDZ energy for the NO molecule.
cc5 | RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
cc34 | RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
dfomp2-grad2 | OMP2 cc-pVDZ energy for the NO molecule.
dft-grad | DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
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.

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.

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.
zaptn-nh2 | ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
ocepa-freq1 | OCEPA cc-pVDZ freqs for C2H2
pywrap-checkrun-rhf | 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
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.
cc28 | CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
adc1 | ADC/6-31G** on H2O
omp2_5-1 | OMP2 cc-pVDZ energy for the H2O molecule.
fd-freq-energy-large | SCF DZ finite difference frequencies by energies for C4NH4
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.
scf-bz2 | Benzene Dimer Out-of-Core HF/cc-pVDZ
cepa1 | cc-pvdz H2O Test CEPA(1) Energy
dcft7 | DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.
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.
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.
pywrap-checkrun-rohf | This checks that all energy methods can run with a minimal input and set symmetry.
gibbs | Test Gibbs free energies at 298 K of N2, H2O, and CH4.
cc29 | CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
cc4a | RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
dfmp2-4 | conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
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.
fci-h2o-fzcv | 6-31G H2O Test FCI Energy Point
cc47 | EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
dfccdl1 | DF-CCDL cc-pVDZ energy for the H2O molecule.
cc23 | ROHF-EOM-CCSD/DZ analytic gradient lowest state of H2O+ (A1 excitation)
cc31 | CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
omp3-grad1 | OMP3 cc-pVDZ gradient for the H2O molecule.
cc16 | UHF-B-CCD(T)/cc-pVDZ CH2 single-point energy (fzc, MO-basis )
dfccd-grad1 | DF-CCSD cc-pVDZ gradients for the H2O molecule.
pywrap-db3 | Test that Python Molecule class processes geometry like psi4 Molecule class.
frac | Carbon/UHF Fractionally-Occupied SCF Test Case
omp3-1 | OMP3 cc-pVDZ energy for the H2O molecule
mp2-1 | All-electron MP2 6-31G** geometry optimization of water
tu2-ch2-energy | Sample UHF/6-31G** CH2 computation
cc17 | Single point energies of multiple excited states with EOM-CCSD
cc22 | ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in CH2.
cc19 | CCSD/cc-pVDZ dipole polarizability at two frequencies
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.
scf5 | Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
psimrcc-fd-freq1 | Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
opt4 | SCF cc-pVTZ geometry optimzation, with Z-matrix input
omp2-grad2 | OMP2 cc-pVDZ gradient for the NO radical
cc26 | Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
fnocc3 | Test FNO-QCISD(T) computation
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.
mom | Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
opt6 | Various constrained energy minimizations of HOOH with cc-pvdz RHF
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
mp3-grad2 | MP3 cc-pVDZ gradient for the NO radical
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.
omp3-2 | OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical
opt1-fd | SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
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)
cc38 | RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
dfmp2-grad2 | DF-MP2 cc-pVDZ gradient for the NO molecule.
cc8a | ROHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input.
tu4-h2o-freq | Optimization followed by frequencies H2O HF/cc-pVDZ
cc27 | Single point gradient of 1-1B2 state of H2O with EOM-CCSD
cubeprop | RHF orbitals and density for water.
mp2_5-grad1 | MP2.5 cc-pVDZ gradient for the H2O molecule.
omp3-3 | OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical
scf3 | are specified explicitly.
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.
psimrcc-ccsd_t-2 | Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
cc53 | Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
fd-gradient | SCF STO-3G finite-difference tests
opt2-fd | SCF DZ allene geometry optimzation, with Cartesian input
fd-freq-gradient | STO-3G frequencies for H2O by finite-differences of gradients
mcscf1 | ROHF 6-31G** energy of the state of CH2, with Z-matrix input. The occupations are specified explicitly.
min_input | This checks that all energy methods can run with a minimal input and set symmetry.
psimrcc-ccsd_t-1 | Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
cc21 | ROHF-EOM-CCSD/DZ analytic gradient lowest excited state of H2O+ (B1 excitation)
ocepa1 | OCEPA cc-pVDZ energy for the H2O molecule.
fci-tdm | He2+ FCI/cc-pVDZ Transition Dipole Moment
pywrap-checkrun-uhf | This checks that all energy methods can run with a minimal input and set symmetry.