dft1 |
DFT Functional Test |
cisd-h2o+-1 |
6-31G** H2O+ Test CISD Energy Point |
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. |
mp2-def2 |
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
omp2_5-1 |
OMP2 cc-pVDZ energy for the H2O molecule. |
cc35 |
CC3(ROHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |
min_input |
This checks that all energy methods can run with a minimal input and set symmetry. |
mp2-grad1 |
MP2 cc-pVDZ gradient for the H2O molecule. |
frac |
Carbon/UHF Fractionally-Occupied SCF Test Case |
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. |
ocepa1 |
OCEPA cc-pVDZ energy for the H2O molecule. |
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. |
fd-gradient |
SCF STO-3G finite-difference tests |
fci-h2o-2 |
6-31G H2O Test FCI Energy Point |
cepa0-grad2 |
CEPA cc-pVDZ gradient for the NO radical |
dfmp2-4 |
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
mp2-grad2 |
MP2 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. |
cc30 |
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
omp3-3 |
OMP3 cc-pVDZ energy with B3LYP initial guess 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. |
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 |
cc2 |
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
cc5a |
RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion |
omp2-2 |
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
castup1 |
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
cc54 |
CCSD dipole with user-specified basis set |
cc39 |
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
omp2-4 |
SCS-OMP2 cc-pVDZ geometry optimization 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. |
zaptn-nh2 |
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
cc13a |
UHF-CCSD(T)/cc-pVDZ CH2 geometry optimization via analytic gradients |
cc43 |
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
cisd-h2o+-2 |
6-31G** H2O+ Test CISD Energy Point |
cc46 |
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
fci-tdm |
He2+ FCI/cc-pVDZ Transition Dipole Moment |
cc22 |
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in CH2. |
cdomp2-2 |
OMP2 cc-pVDZ energy for the NO molecule. |
cc48 |
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
psimrcc-fd-freq1 |
Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
cc45 |
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
mints8 |
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
psimrcc-pt2 |
Mk-MRPT2 single point. F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
pywrap-opt-sowreap |
Finite difference optimization, run in sow/reap mode. |
mcscf3 |
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
omp3-grad1 |
OMP3 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. |
pywrap-db2 |
Database calculation, run in sow/reap mode. |
dfomp2-1 |
OMP2 cc-pVDZ energy for the H2O molecule. |
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. |
scf1 |
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
cc23 |
ROHF-EOM-CCSD/DZ analytic gradient lowest state of H2O+ (A1 excitation) |
opt3 |
SCF cc-pVDZ geometry optimzation, with Z-matrix input |
psimrcc-sp1 |
Mk-MRCCSD single point. O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
psimrcc-fd-freq2 |
Mk-MRCCSD frequencies. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
cc50 |
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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. |
psimrcc-ccsd_t-3 |
Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
dft-pbe0-2 |
Internal match to psi4, test to match to literature values in litref.in/litref.out |
psithon1 |
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
omp2-5 |
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
cc36 |
CC2(RHF)/cc-pVDZ energy of H2O. |
dfscf-bz2 |
Benzene Dimer DF-HF/cc-pVDZ |
props1 |
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
cisd-sp |
6-31G** H2O Test CISD Energy Point |
cc28 |
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
props3 |
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
mom |
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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. |
scf11-freq-from-energies |
Test frequencies by finite differences of energies for planar C4NH4 TS |
fci-h2o-fzcv |
6-31G H2O Test FCI Energy Point |
pywrap-molecule |
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
pywrap-db3 |
Test that Python Molecule class processes geometry like psi4 Molecule class. |
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) |
scf2 |
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
omp3-2 |
OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical |
omp3-grad2 |
OMP3 cc-pVDZ gradient for the NO radical |
mp3-grad1 |
MP3 cc-pVDZ gradient for the H2O molecule. |
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. |
cc41 |
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
tu4-h2o-freq |
Frequencies for H2O HF/cc-pVDZ at optimized geometry |
dft1-alt |
DFT Functional Test |
adc2 |
ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other |
pywrap-freq-e-sowreap |
Finite difference of energies frequency, run in sow/reap mode. |
tu6-cp-ne2 |
Example potential energy surface scan and CP-correction for Ne2 |
cc9 |
UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input. |
dcft-grad1 |
DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set |
opt1 |
SCF STO-3G geometry optimzation, with Z-matrix input |
cdomp2-1 |
OMP2 cc-pVDZ energy for the H2O molecule. |
cepa2 |
cc-pvdz H2O Test ACPF Energy/Properties |
mrcc4 |
CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC |
cc42 |
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
omp3-1 |
OMP3 cc-pVDZ energy for the H2O molecule |
omp3-4 |
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
cc47 |
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
opt6 |
Various constrained energy minimizations of HOOH with cc-pvdz RHF |
pywrap-checkrun-rhf |
This checks that all energy methods can run with a minimal input and set symmetry. |
cepa1 |
cc-pvdz H2O Test CEPA(1) Energy |
mcscf2 |
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
omp2-grad1 |
OMP2 cc-pVDZ gradient for the H2O molecule. |
props2 |
DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer. |
cc31 |
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
cc26 |
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
omp2_5-2 |
OMP2 cc-pVDZ energy for the H2O molecule. |
mp2_5-grad1 |
MP2.5 cc-pVDZ gradient for the H2O molecule. |
pywrap-cbs1 |
Various basis set extrapolation tests |
adc1 |
ADC/6-31G** on H2O |
pywrap-checkrun-uhf |
This checks that all energy methods can run with a minimal input and set symmetry. |
dft-b2plyp |
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
cc10 |
ROHF-CCSD cc-pVDZ energy for the state of the CN radical |
tu5-sapt |
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
fd-freq-gradient |
STO-3G frequencies for H2O by finite-differences of gradients |
mints6 |
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
cc5 |
RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion |
psimrcc-ccsd_t-2 |
Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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) |
opt2-fd |
SCF DZ allene geometry optimzation, with Cartesian input |
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. |
tu2-ch2-energy |
Sample UHF/6-31G** CH2 computation |
cc33 |
CC3(UHF)/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |
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. |
fnocc2 |
Test G2 method for H2O |
cc32 |
CC3/cc-pVDZ H2O geom from Olsen et al., JCP 104, 8007 (1996) |
mcscf1 |
ROHF 6-31G** energy of the state of CH2, with Z-matrix input. The occupations are specified explicitly. |
cisd-sp-2 |
6-31G** H2O Test CISD Energy Point |
cc29 |
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
cc8b |
ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |
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). |
fci-dipole |
6-31G H2O Test FCI Energy Point |
cc4a |
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
cisd-h2o-clpse |
6-31G** H2O Test CISD Energy Point with subspace collapse |
ocepa-grad1 |
OCEPA cc-pVDZ gradient for the H2O molecule. |
cc12 |
Single point energies of multiple excited states with EOM-CCSD |
scf5 |
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
fd-freq-energy-large |
SCF DZ finite difference frequencies by energies for C4NH4 |
omp2-3 |
OMP2 cc-pVDZ energy for the NO radical |
cc1 |
RHF-CCSD 6-31G** all-electron optimization of 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. |
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. |
cc37 |
CC2(UHF)/cc-pVDZ energy of H2O+. |
cc15 |
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis ) |
cepa0-grad1 |
CEPA0 cc-pVDZ gradient for the H2O molecule. |
cc9a |
ROHF-CCSD(T) cc-pVDZ energy for the state of the CN radical, with Z-matrix input. |
fci-h2o |
6-31G H2O Test FCI Energy Point |
fci-tdm-2 |
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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. |
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. |
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. |
cc21 |
ROHF-EOM-CCSD/DZ analytic gradient lowest excited state of H2O+ (B1 excitation) |
cc53 |
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
ocepa3 |
OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical |
fd-freq-energy |
SCF STO-3G finite-difference frequencies from energies |
cc49 |
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
fnocc4 |
Test FNO-DF-CCSD(T) energy |
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. |
cc27 |
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
psimrcc-ccsd_t-1 |
Mk-MRCCSD(T) single point. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
cc11 |
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
mrcc1 |
CCSDT cc-pVDZ energy for the H2O molecule using MRCC |
rasci-h2o |
RASCI/6-31G** H2O Energy Point |
cc18 |
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
scf-bz2 |
Benzene Dimer Out-of-Core HF/cc-pVDZ |
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. |
psimrcc-ccsd_t-4 |
Mk-MRCCSD(T) single point. O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
fnocc1 |
Test QCISD(T) for H2O/cc-pvdz Energy |
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. |
mints5 |
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
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. |
omp3-5 |
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
psithon2 |
Accesses basis sets, databases, plugins, and executables in non-install locations |
cc19 |
CCSD/cc-pVDZ dipole polarizability at two frequencies |
dfomp2-3 |
OMP2 cc-pVDZ energy for the H2O molecule. |
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. |
mp2_5-grad2 |
MP2.5 cc-pVDZ gradient for the NO radical |
mp3-grad2 |
MP3 cc-pVDZ gradient for the NO radical |
cc6 |
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
dft-freq |
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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. |
cc8 |
UHF-CCSD(T) cc-pVDZ frozen-core energy for the state of the CN radical, with Z-matrix input. |
scf3 |
are specified explicitly. |
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 |
mp2-1 |
All-electron MP2 6-31G** geometry optimization of water |
cepa3 |
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
cisd-h2o+-0 |
6-31G** H2O+ Test CISD Energy Point |
cc38 |
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
cc16 |
UHF-B-CCD(T)/cc-pVDZ CH2 single-point energy (fzc, MO-basis ) |
omp2_5-grad2 |
OMP2.5 cc-pVDZ gradient for the NO radical |
tu3-h2o-opt |
Optimize H2O HF/cc-pVDZ |
pywrap-alias |
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
omp2-grad2 |
OMP2 cc-pVDZ gradient for the NO radical |
sapt5 |
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
dfomp2-4 |
OMP2 cc-pVDZ energy for the NO molecule. |
opt2 |
SCF DZ allene geometry optimzation, with Cartesian input |
opt4 |
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
dfmp2-3 |
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
cc17 |
Single point energies of multiple excited states with EOM-CCSD |
opt1-fd |
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
tu1-h2o-energy |
Sample HF/cc-pVDZ H2O computation |
pywrap-checkrun-rohf |
This checks that all energy methods can run with a minimal input and set symmetry. |
cc14 |
ROHF-CCSD/cc-pVDZ CH2 geometry optimization via analytic gradients |
mints3 |
Test individual integral objects for correctness. |
fnocc3 |
Test FNO-QCISD(T) computation |
cc52 |
CCSD Response for H2O2 |
cc25 |
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
dfomp2-2 |
OMP2 cc-pVDZ energy for the NO molecule. |
omp2-1 |
OMP2 cc-pVDZ energy for the H2O molecule. |
gibbs |
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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. |
ci-multi |
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
mrcc3 |
CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC. |
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. |
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. |
cc8c |
ROHF-CCSD cc-pVDZ frozen-core energy for the state of the CN radical, with Cartesian input. |
ocepa-grad2 |
OCEPA cc-pVDZ gradient for the NO radical |
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. |
fd-freq-gradient-large |
SCF DZ finite difference frequencies by energies for C4NH4 |
cc51 |
EOM-CC3/cc-pVTZ on H2O |
cc34 |
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
cc3 |
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
omp2_5-grad1 |
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
dft2 |
DFT Functional Test |
dcft6 |
DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested. |
dcft7 |
DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
cisd-opt-fd |
H2O CISD/6-31G** Optimize Geometry by Energies |
cc24 |
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
cc40 |
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm) |
scf6 |
Tests RHF/ROHF/UHF SCF gradients |
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. |
cc55 |
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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 |
ocepa2 |
OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical |
opt5 |
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
ocepa-freq1 |
OCEPA cc-pVDZ freqs for C2H2 |
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. |
dft-grad |
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN |
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. |