dft1-alt |
DFT Functional Test |
cc13a |
UHF-CCSD(T)/cc-pVDZ CH2 geometry optimization via analytic gradients |
cc4a |
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
pywrap-molecule |
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
cc30 |
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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 |
cc53 |
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
mcscf3 |
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
cc50 |
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
dft-freq |
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
mp2_5-grad2 |
MP2.5 cc-pVDZ gradient for the NO radical |
psithon1 |
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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. |
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. |
psithon2 |
Accesses basis sets, databases, plugins, and executables in non-install locations |
psimrcc-ccsd_t-1 |
Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
cdomp2-1 |
OMP2 cc-pVDZ energy for the H2O molecule. |
cc23 |
ROHF-EOM-CCSD/DZ analytic gradient lowest state of H2O+ (A1 excitation) |
cisd-opt-fd |
H2O CISD/6-31G** Optimize Geometry by Energies |
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. |
min_input |
This checks that all energy methods can run with a minimal input and set symmetry. |
cc41 |
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
omp3-grad1 |
OMP3 cc-pVDZ gradient for the H2O molecule. |
omp3-4 |
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
cc27 |
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
cc8a |
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |
scf6 |
Tests RHF/ROHF/UHF SCF gradients |
cc9a |
ROHF-CCSD(T) cc-pVDZ energy for the state of the CN radical, with Z-matrix input. |
cc52 |
CCSD Response for H2O2 |
cc13 |
UHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients |
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) |
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 |
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. |
tu3-h2o-opt |
Optimize H2O HF/cc-pVDZ |
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. |
omp3-2 |
OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical |
dfscf-bz2 |
Benzene Dimer DF-HF/cc-pVDZ |
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. |
mrcc3 |
CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC. |
cc9 |
UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input. |
mom |
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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. |
fd-freq-gradient-large |
SCF DZ finite difference frequencies by energies for C4NH4 |
mp2_5-grad1 |
MP2.5 cc-pVDZ gradient for the H2O molecule. |
mrcc4 |
CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC |
cc14 |
ROHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients |
ocepa2 |
OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical |
dfmp2-3 |
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
cc31 |
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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. |
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. |
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. |
cc3 |
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
cisd-sp |
6-31G** H2O Test CISD Energy Point |
pywrap-db3 |
Test that Python Molecule class processes geometry like psi4 Molecule class. |
fci-h2o |
6-31G H2O Test FCI Energy Point |
pywrap-freq-e-sowreap |
Finite difference of energies frequency, run in sow/reap mode. |
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. |
omp3-1 |
OMP3 cc-pVDZ energy for the H2O molecule |
scf1 |
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
psimrcc-sp1 |
Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
cc26 |
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
cc34 |
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
props3 |
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
cc12 |
Single point energies of multiple excited states with EOM-CCSD |
cisd-h2o+-2 |
6-31G** H2O+ Test CISD Energy Point |
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. |
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. |
scf-bz2 |
Benzene Dimer Out-of-Core HF/cc-pVDZ |
cc8b |
ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |
omp2-1 |
OMP2 cc-pVDZ energy for the H2O molecule. |
cc2 |
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
cisd-sp-2 |
6-31G** H2O Test CISD Energy Point |
cc51 |
EOM-CC3/cc-pVTZ on H2O |
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. |
cc8 |
UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input. |
tu2-ch2-energy |
Sample UHF/6-31G** CH2 computation |
cc33 |
CC3(UHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |
cc35 |
CC3(ROHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |
opt4 |
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
mp2-1 |
All-electron MP2 6-31G** geometry optimization of water |
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. |
dfomp2-1 |
OMP2 cc-pVDZ energy for the H2O molecule. |
dft-grad |
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN |
omp3-5 |
SOS-OMP3 cc-pVDZ geometry optimization 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. |
cc55 |
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
cc37 |
CC2(UHF)/cc-pVDZ energy of H2O+. |
dft1 |
DFT Functional Test |
cc10 |
ROHF-CCSD cc-pVDZ energy for the state of the CN radical |
opt5 |
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
cc46 |
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
cc43 |
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
cc19 |
CCSD/cc-pVDZ dipole polarizability at two frequencies |
tu5-sapt |
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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. |
fci-h2o-fzcv |
6-31G H2O Test FCI Energy Point |
scf5 |
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
omp3-3 |
OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical |
cc38 |
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
cc8c |
ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |
fci-tdm |
He2+ FCI/cc-pVDZ Transition Dipole Moment |
cc36 |
CC2(RHF)/cc-pVDZ energy of H2O. |
gibbs |
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
opt1-fd |
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
props1 |
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
omp2_5-grad1 |
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
cc18 |
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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. |
dcft-grad1 |
DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set |
fd-gradient |
SCF STO-3G finite-difference tests |
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. |
mints5 |
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
adc1 |
ADC/6-31G** on H2O |
scf3 |
are specified explicitly. |
pywrap-checkrun-rhf |
This checks that all energy methods can run with a minimal input and set symmetry. |
sapt5 |
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
fci-h2o-2 |
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. |
mints3 |
Test individual integral objects for correctness. |
opt2 |
SCF DZ allene geometry optimzation, with Cartesian input |
omp2_5-2 |
OMP2 cc-pVDZ energy for the H2O molecule. |
cc49 |
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
pywrap-checkrun-rohf |
This checks that all energy methods can run with a minimal input and set symmetry. |
castup1 |
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
omp3-grad2 |
OMP3 cc-pVDZ gradient for the NO radical |
adc2 |
ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other |
cc5a |
RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion |
omp2-4 |
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
scf2 |
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
ocepa3 |
OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical |
ci-multi |
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
fnocc1 |
Test QCISD(T) for H2O/cc-pvdz Energy |
scf11-freq-from-energies |
Test frequencies by finite differences of energies for planar C4NH4 TS |
fd-freq-gradient |
STO-3G frequencies for H2O by finite-differences of gradients |
cc24 |
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
mp3-grad2 |
MP3 cc-pVDZ gradient for the NO radical |
psimrcc-fd-freq1 |
Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
dfmp2-4 |
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
tu6-cp-ne2 |
Example potential energy surface scan and CP-correction for Ne2 |
cc42 |
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
omp2-5 |
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
fnocc2 |
Test G2 method for H2O |
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. |
cepa3 |
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
omp2-3 |
OMP2 cc-pVDZ energy for the NO radical |
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. |
pywrap-cbs1 |
Various basis set extrapolation tests |
cc16 |
UHF-B-CCD(T)/cc-pVDZ CH2 single-point energy (fzc, MO-basis ) |
fnocc3 |
Test FNO-QCISD(T) computation |
opt2-fd |
SCF DZ allene geometry optimzation, with Cartesian input |
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. |
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. |
dcft6 |
DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested. |
cc17 |
Single point energies of multiple excited states with EOM-CCSD |
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). |
dft-pbe0-2 |
Internal match to psi4, test to match to literature values in litref.in/litref.out |
pywrap-checkrun-uhf |
This checks that all energy methods can run with a minimal input and set symmetry. |
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. |
cisd-h2o+-0 |
6-31G** H2O+ Test CISD Energy Point |
cepa2 |
cc-pvdz H2O Test ACPF Energy/Properties |
opt3 |
SCF cc-pVDZ geometry optimzation, with Z-matrix input |
frac |
Carbon/UHF Fractionally-Occupied SCF Test Case |
mp2-grad2 |
MP2 cc-pVDZ gradient for the NO radical |
cdomp2-2 |
OMP2 cc-pVDZ energy for the NO molecule. |
dfomp2-4 |
OMP2 cc-pVDZ energy for the NO molecule. |
fci-dipole |
6-31G H2O Test FCI Energy Point |
cc45 |
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
cc32 |
CC3/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |
pywrap-db2 |
Database calculation, run in sow/reap mode. |
cc48 |
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
cisd-h2o+-1 |
6-31G** H2O+ Test CISD Energy Point |
mp2-grad1 |
MP2 cc-pVDZ gradient for the H2O molecule. |
omp2-grad2 |
OMP2 cc-pVDZ gradient for the NO radical |
cepa0-grad1 |
CEPA0 cc-pVDZ gradient for the H2O molecule. |
cepa1 |
cc-pvdz H2O Test CEPA(1) Energy |
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. |
dft2 |
DFT Functional Test |
dcft7 |
DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
omp2_5-1 |
OMP2 cc-pVDZ energy for the H2O 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. |
cc1 |
RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
cc54 |
CCSD dipole with user-specified basis set |
pywrap-alias |
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
psimrcc-ccsd_t-4 |
Mk-MRCCSD(T) single point. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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. |
cc29 |
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
dfomp2-2 |
OMP2 cc-pVDZ energy for the NO molecule. |
fci-tdm-2 |
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
cc6 |
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
omp2-2 |
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
zaptn-nh2 |
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
tu4-h2o-freq |
Frequencies for H2O HF/cc-pVDZ at optimized geometry |
omp2-grad1 |
OMP2 cc-pVDZ gradient for the H2O molecule. |
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. |
mcscf2 |
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
mrcc1 |
CCSDT cc-pVDZ energy for the H2O molecule using MRCC |
omp2_5-grad2 |
OMP2.5 cc-pVDZ gradient for the NO radical |
cepa0-grad2 |
CEPA cc-pVDZ gradient for the NO radical |
ocepa-freq1 |
OCEPA cc-pVDZ freqs for C2H2 |
cc15 |
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis ) |
ocepa-grad1 |
OCEPA cc-pVDZ gradient for the H2O molecule. |
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 |
pywrap-opt-sowreap |
Finite difference optimization, run in sow/reap mode. |
cc5 |
RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion |
cc25 |
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
fd-freq-energy-large |
SCF DZ finite difference frequencies by energies for C4NH4 |
cc11 |
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
mp2-def2 |
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
psimrcc-ccsd_t-2 |
Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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. |
fnocc4 |
Test FNO-DF-CCSD(T) energy |
psimrcc-pt2 |
Mk-MRPT2 single point. F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
dft-psivar |
HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. |
ocepa1 |
OCEPA cc-pVDZ energy 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) |
ocepa-grad2 |
OCEPA 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 |
rasci-h2o |
RASCI/6-31G** H2O Energy Point |
cc40 |
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm) |
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. |
dfomp2-3 |
OMP2 cc-pVDZ energy for the H2O molecule. |
fd-freq-energy |
SCF STO-3G finite-difference frequencies from energies |
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. |
mp3-grad1 |
MP3 cc-pVDZ gradient for the H2O molecule. |
cisd-h2o-clpse |
6-31G** H2O Test CISD Energy Point with subspace collapse |
cc39 |
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
cc21 |
ROHF-EOM-CCSD/DZ analytic gradient lowest excited state of H2O+ (B1 excitation) |
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. |
psimrcc-fd-freq2 |
Mk-MRCCSD frequencies. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
cc22 |
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in CH2. |
cc28 |
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
opt1 |
SCF STO-3G geometry optimzation, with Z-matrix input |
psimrcc-ccsd_t-3 |
Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
tu1-h2o-energy |
Sample HF/cc-pVDZ H2O computation |
opt6 |
Various constrained energy minimizations of HOOH with cc-pvdz RHF |