cc37 |
CC2(UHF)/cc-pVDZ energy of H2O+. |
dfomp2-4 |
OMP2 cc-pVDZ energy for the NO molecule. |
stability2 |
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
fnocc1 |
Test QCISD(T) for H2O/cc-pvdz Energy |
opt4 |
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
mcscf2 |
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
pywrap-db2 |
Database calculation, run in sow/reap mode. |
mp2-1 |
All-electron MP2 6-31G** geometry optimization of water |
psithon1 |
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
ocepa-grad1 |
OCEPA cc-pVDZ gradient for the H2O molecule. |
numpy-array-interface |
Numpy interface testing |
dfcasscf-sp |
CASSCF/6-31G** energy point |
omp2p5-grad1 |
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
cc25 |
Single point gradient of 1-2B2 state of H2O+ 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) |
decontract |
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
fd-freq-energy |
SCF STO-3G finite-difference frequencies from energies |
cc8a |
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |
cc13 |
UHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients |
dfomp3-grad2 |
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
fnocc3 |
Test FNO-QCISD(T) computation |
gdma1 |
Water RHF/cc-pVTZ distributed multipole analysis |
cc5 |
RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion |
cc22 |
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in CH2. |
dfcasscf-sa-sp |
Example of state-averaged CASSCF for the C2 molecule |
opt5 |
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
pywrap-freq-e-sowreap |
Finite difference of energies frequency, run in sow/reap mode. |
omp2-grad2 |
OMP2 cc-pVDZ gradient for the NO radical |
cepa0-grad1 |
CEPA0 cc-pVDZ gradient for the H2O molecule. |
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 |
omp3-grad1 |
OMP3 cc-pVDZ gradient for the H2O molecule. |
psithon2 |
Accesses basis sets, databases, plugins, and executables in non-install locations |
mp2-grad2 |
MP2 cc-pVDZ gradient for the NO radical |
cc54 |
CCSD dipole with user-specified basis set |
frac |
Carbon/UHF Fractionally-Occupied SCF Test Case |
psimrcc-sp1 |
Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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. |
fd-freq-gradient |
STO-3G frequencies for H2O by finite-differences of gradients |
psimrcc-ccsd_t-2 |
Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
opt2-fd |
SCF DZ allene geometry optimzation, with Cartesian input |
x2c1 |
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
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. |
opt-irc-1 |
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
gibbs |
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
dfmp2-3 |
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
cc19 |
CCSD/cc-pVDZ dipole polarizability at two frequencies |
dft-freq |
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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. |
cdomp2-2 |
OMP2 cc-pVDZ energy for the NO molecule. |
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. |
dfccd1 |
DF-CCD cc-pVDZ energy for the H2O molecule. |
fci-h2o-2 |
6-31G H2O Test FCI Energy Point |
cc9a |
ROHF-CCSD(T) cc-pVDZ energy for the state of the CN radical, with Z-matrix input. |
dfccd-grad1 |
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
cc32 |
CC3/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |
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. |
cc49 |
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
scf-property |
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
cdomp2-1 |
OMP2 cc-pVDZ energy for the H2O molecule. |
cc24 |
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
nbody-he-cluster |
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
cc8c |
ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |
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. |
mcscf3 |
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
scf6 |
Tests RHF/ROHF/UHF SCF gradients |
cc8b |
ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |
omp2-2 |
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
cc14 |
ROHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients |
mints8 |
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
cc28 |
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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. |
opt1-fd |
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
fci-tdm-2 |
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
dft-b3lyp |
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
opt1 |
SCF STO-3G geometry optimzation, 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. |
cc45 |
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
mp2-grad1 |
MP2 cc-pVDZ gradient for the H2O molecule. |
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. |
scf3 |
File retention, docc, socc, and bond distances specified explicitly. |
cc12 |
Single point energies of multiple excited states with EOM-CCSD |
omp2p5-1 |
OMP2 cc-pVDZ energy 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). |
stability1 |
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
dfscf-bz2 |
Benzene Dimer DF-HF/cc-pVDZ |
tu1-h2o-energy |
Sample HF/cc-pVDZ H2O computation |
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. |
fci-h2o |
6-31G H2O Test FCI Energy Point |
mcscf1 |
ROHF 6-31G** energy of the state of CH2, with Z-matrix input. The occupations are specified explicitly. |
zaptn-nh2 |
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
omp2p5-grad2 |
OMP2.5 cc-pVDZ gradient for the NO radical |
cepa2 |
cc-pvdz H2O Test ACPF Energy/Properties |
cc9 |
UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input. |
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. |
cc31 |
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
opt-irc-2 |
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
dfccdl1 |
DF-CCDL cc-pVDZ energy for the H2O molecule. |
omp3-3 |
OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical |
extern1 |
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
dfomp2p5-1 |
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
cc4a |
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
dfomp2-3 |
OMP2 cc-pVDZ energy for the H2O molecule. |
cc15 |
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis ) |
ocepa1 |
OCEPA cc-pVDZ energy for the H2O molecule. |
omp2p5-2 |
OMP2 cc-pVDZ energy for the H2O molecule. |
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. |
cc2 |
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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. |
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. |
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+-0 |
6-31G** H2O+ Test CISD Energy Point |
cc13a |
UHF-CCSD(T)/cc-pVDZ CH2 geometry optimization via analytic gradients |
mp2p5-grad1 |
MP2.5 cc-pVDZ gradient for the H2O molecule. |
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 |
dft1 |
DFT Functional Test |
cc46 |
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
psimrcc-ccsd_t-4 |
Mk-MRCCSD(T) single point. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
fd-freq-gradient-large |
SCF DZ finite difference frequencies by energies for C4NH4 |
ci-property |
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
dfmp2-grad2 |
DF-MP2 cc-pVDZ gradient for the NO molecule. |
opt7 |
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
x2c3 |
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
pywrap-checkrun-convcrit |
Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy. |
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. |
mp2-def2 |
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
cc27 |
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
omp2-4 |
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
dfomp2-1 |
OMP2 cc-pVDZ energy for the H2O molecule. |
dcft-grad1 |
DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set |
cc26 |
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
dfomp3-1 |
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
dcft7 |
DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
dfomp3-grad1 |
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
opt9 |
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
dfmp2-grad4 |
DF-MP2 cc-pVDZ gradient for the NO molecule. |
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. |
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 |
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) |
psimrcc-pt2 |
Mk-MRPT2 single point. F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
cc17 |
Single point energies of multiple excited states with EOM-CCSD |
opt14 |
6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
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. |
dfccsdl1 |
DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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 |
dfccsdt1 |
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
props3 |
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
cepa0-grad2 |
CEPA cc-pVDZ gradient for the NO radical |
omp2-1 |
OMP2 cc-pVDZ energy for the H2O molecule. |
pubchem2 |
Superficial test of PubChem interface |
cbs-xtpl-opt |
Various extrapolated optimization methods for the H2 molecule |
omp3-2 |
OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical |
dcft-grad3 |
Restricted DF-DCFT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
omp2-grad1 |
OMP2 cc-pVDZ gradient for the H2O molecule. |
fd-freq-energy-large |
SCF DZ finite difference frequencies by energies for C4NH4 |
mom |
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
dft-grad |
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN |
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. |
mints5 |
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
psimrcc-ccsd_t-1 |
Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
scf5 |
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
mp3-grad2 |
MP3 cc-pVDZ gradient for the NO radical |
cbs-xtpl-gradient |
Various gradients for a strained helium dimer and water molecule |
cbs-delta-energy |
Extrapolated energies with delta correction |
cc55 |
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
pywrap-checkrun-rhf |
This checks that all energy methods can run with a minimal input and set symmetry. |
scf-bz2 |
Benzene Dimer Out-of-Core HF/cc-pVDZ |
scf-bs |
UHF and broken-symmetry UHF energy for molecular hydrogen. |
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. |
dft1-alt |
DFT Functional Test |
opt3 |
SCF cc-pVDZ geometry optimzation, with Z-matrix input |
cc41 |
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
dcft6 |
DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested. |
tu3-h2o-opt |
Optimize H2O HF/cc-pVDZ |
opt8 |
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
scf2 |
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
cisd-h2o+-2 |
6-31G** H2O+ Test CISD Energy Point |
tu5-sapt |
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
scf1 |
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
fnocc2 |
Test G2 method for H2O |
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. |
cc43 |
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
cc36 |
CC2(RHF)/cc-pVDZ energy of H2O. |
cc6 |
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
pywrap-db3 |
Test that Python Molecule class processes geometry like psi4 Molecule class. |
mints6 |
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
dfmp2-grad1 |
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
opt6 |
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
cc52 |
CCSD Response for H2O2 |
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. |
pywrap-freq-g-sowreap |
Finite difference of gradients frequency, run in sow/reap mode. |
dfomp2p5-2 |
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
cbs-xtpl-wrapper |
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
cc16 |
ROHF and UHF-B-CCD(T)/cc-pVDZ CH2 single-point energy (fzc, MO-basis ) |
molden2 |
Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
dfomp2-grad1 |
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
casscf-sp |
CASSCF/6-31G** energy point |
dfccsd1 |
DF-CCSD cc-pVDZ energy for the H2O molecule. |
ocepa2 |
OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical |
cc39 |
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
opt12 |
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
cc47 |
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
psimrcc-fd-freq2 |
Mk-MRCCSD frequencies. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
cisd-sp |
6-31G** H2O Test CISD Energy Point |
pywrap-molecule |
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
scf11-freq-from-energies |
Test frequencies by finite differences of energies for planar C4NH4 TS |
cisd-sp-2 |
6-31G** H2O Test CISD 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 |
castup1 |
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
fd-gradient |
SCF STO-3G finite-difference tests |
omp3-5 |
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
cc1 |
RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
dft-pbe0-2 |
Internal match to psi4, test to match to literature values in litref.in/litref.out |
cc42 |
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
dfomp3-2 |
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
tu4-h2o-freq |
Optimization followed by frequencies H2O HF/cc-pVDZ |
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. |
props1 |
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
sapt5 |
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
soscf2 |
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
mp2-module |
OMP2 cc-pVDZ energy for the H2O molecule. |
fci-dipole |
6-31G H2O Test FCI Energy Point |
cc34 |
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
cc23 |
ROHF-EOM-CCSD/DZ analytic gradient lowest state of H2O+ (A1 excitation) |
adc2 |
ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other |
dft2 |
DFT Functional Test |
dfomp2p5-grad1 |
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
cc10 |
ROHF-CCSD cc-pVDZ energy for the state of the CN radical |
pywrap-alias |
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
cbs-xtpl-freq |
Various gradients for a strained helium dimer and water molecule |
soscf1 |
Second-order SCF convergnece: Benzene |
pywrap-cbs1 |
Various basis set extrapolation tests |
dfccsd-grad1 |
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
x2c2 |
Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour |
pywrap-checkrun-rohf |
This checks that all energy methods can run with a minimal input and set symmetry. |
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) |
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. |
cc21 |
ROHF-EOM-CCSD/DZ analytic gradient lowest excited state of H2O+ (B1 excitation) |
dfomp2-2 |
OMP2 cc-pVDZ energy for the NO molecule. |
dcft-grad4 |
Unrestricted DF-DCFT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
cepa3 |
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
dfmp2-4 |
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
dfomp2p5-grad2 |
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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. |
dfomp2-grad2 |
OMP2 cc-pVDZ energy for the NO molecule. |
adc1 |
ADC/6-31G** on H2O |
freq-isotope |
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
cc8 |
UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input. |
dfcasscf-fzc-sp |
CASSCF/6-31G** energy point |
cc51 |
EOM-CC3/cc-pVTZ on H2O |
cc50 |
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
cbs-xtpl-func |
optimization with method defined via cbs |
cisd-h2o-clpse |
6-31G** H2O Test CISD Energy Point with subspace collapse |
fnocc4 |
Test FNO-DF-CCSD(T) energy |
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. |
cc30 |
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
cc48 |
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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. |
cc18 |
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
psimrcc-fd-freq1 |
Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
cbs-xtpl-energy |
Extrapolated water energies |
rasci-h2o |
RASCI/6-31G** H2O Energy Point |
dfrasscf-sp |
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
mp2p5-grad2 |
MP2.5 cc-pVDZ gradient for the NO radical |
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-opt-sowreap |
Finite difference optimization, run in sow/reap mode. |
opt13 |
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure |
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. |
mp3-grad1 |
MP3 cc-pVDZ gradient for the H2O molecule. |
psimrcc-ccsd_t-3 |
Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
rasscf-sp |
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
omp3-4 |
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
tu2-ch2-energy |
Sample UHF/6-31G** CH2 computation |
pywrap-checkrun-uhf |
This checks that all energy methods can run with a minimal input and set symmetry. |
omp2-3 |
OMP2 cc-pVDZ energy for the NO radical |
casscf-fzc-sp |
CASSCF/6-31G** energy point |
dfccsdat1 |
DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
ocepa-grad2 |
OCEPA cc-pVDZ gradient for the NO radical |
molden1 |
Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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. |
ocepa-freq1 |
OCEPA cc-pVDZ freqs for C2H2 |
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. |
cc33 |
CC3(UHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |
cubeprop |
RHF orbitals and density for water. |
cepa-module |
routing check on lccd, lccsd, cepa(0). |
cc5a |
RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion |
cisd-opt-fd |
H2O CISD/6-31G** Optimize Geometry by Energies |
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. |
opt10 |
6-31G MP2 transition-state optimization with initial, computed Hessian. |
mp2-property |
MP2 cc-pvDZ properties for Nitrogen oxide |
opt11 |
Transition-state optimizations of HOOH to both torsional transition states. |
omp3-1 |
OMP3 cc-pVDZ energy for the H2O molecule |
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. |
omp2-5 |
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
tu6-cp-ne2 |
Example potential energy surface scan and CP-correction for Ne2 |
cepa1 |
cc-pvdz H2O Test CEPA(1) Energy |
fci-tdm |
He2+ FCI/cc-pVDZ Transition Dipole Moment |
sapt6 |
checks that all SAPT physical components (elst, exch, indc, disp) and total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and all lesser methods thereof. |
opt2 |
SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry, then in Cs symmetry from a starting point with a non-linear central bond angle. |
mints3 |
Test individual integral objects for correctness. |
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. |
omp3-grad2 |
OMP3 cc-pVDZ gradient for the NO radical |
cc35 |
CC3(ROHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |
fci-h2o-fzcv |
6-31G H2O Test FCI Energy Point |
cc29 |
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
cc40 |
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm) |
cc38 |
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
cc3 |
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
dfmp2-grad3 |
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
cisd-h2o+-1 |
6-31G** H2O+ Test CISD Energy Point |
opt-freeze-coords |
SCF/cc-pVDZ optimization example with frozen cartesian |