Input File |
Description |
|---|---|
Compute three IP and 2 EA’s for the PH3 molecule |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
SCF level shift on an ROHF computation |
|
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
|
wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
6-31G H2O Test FCI Energy Point |
|
Similar to mints2, but using the BSE to specify the basis sets |
|
SCF/sto-3g optimization with a hessian every step |
|
Various extrapolated optimization methods for the H2 molecule |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
|
DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for HSG-18-dimer from the HSG database. |
|
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. |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
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. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
DFT Functional Test |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
Test SAD SCF guesses on noble gas atom |
|
CASSCF/6-31G** energy point |
|
External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
File retention, docc, socc, and bond distances specified explicitly. |
|
Tests OMP2 gradient in the presence of a dipole field |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
|
Extrapolated water energies - density-fitted version |
|
LibXC density screening test. Tests empty, C-only, X-only and XC superfunctionals. ‘super_mix’ showcases how to use different screening values for X and C parts. SCF will fail or crash (nans) without screening! |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
cc-pvdz H2O Test ACPF Energy/Properties |
|
Test fnocc with linear dependencies |
|
MP3 cc-pVDZ gradient for the NO radical |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
Compute the dipole polarizability for water with custom basis set. |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
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. |
|
Extrapolated water energies |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
MBIS calculation on OH- (Expanded Arrays) |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
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. |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
6-31G H2O Test for coverage |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
DCT 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. |
|
Tests SCF gradient in the presence of a dipole field |
|
Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
usapt example with empty beta due to frozen core |
|
UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
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. |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
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 |
|
Test if the the guess read in the same basis converges. |
|
6-31G** H2O Test CISD Energy Point |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
DF-CCSD cc-pVDZ gradient for the NH molecule. |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
MBIS calculation on H2O |
|
Various basis set extrapolation tests |
|
CASSCF/6-31G** energy point |
|
SCF STO-3G finite-difference tests |
|
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. |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
RHF Density Matrix based-Integral Screening Test for water |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
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. |
|
Check that basis sets can be input with explicit angular momentum format |
|
This test case shows an example of running and analyzing an FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
Extrapolated water energies - conventional integrals version |
|
Extrapolated water energies |
|
Tests RHF/ROHF/UHF SCF gradients |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
DFT Functional Test all values update for new BraggSlater radii |
|
test scf castup with custom basis sets |
|
Second-order SCF convergnece: Benzene |
|
MBIS calculation on OH radical |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
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. |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Tests RHF CCSD(T)gradients |
|
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
td-camb3lyp with DiskDF and method/basis specification |
|
6-31G** H2O Test CISD Energy Point |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
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. |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
Compute the dipole, quadrupole, and traceless quadrupoles for water. |
|
6-31G H2O Test FCI Energy Point |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
Tests RHF CCSD(T)gradients |
|
Computation of VMFC-corrected HF dimer Hessian |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
EOM-CC3/cc-pVTZ on H2O |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
usapt example with empty beta |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
|
integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
UHF Dipole Polarizability Test |
|
RKS Linear Exchange Algorithm test for benzene |
|
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. |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
force occupations in scf |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Tests analytic CC2 gradients |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
SCF 6-31G(d) optimization of TS for HCN to HNC Performs finite difference hessian calculation. Then optimizes using previous orbitals for scf guess, in subsequent calculations. The last two displacements of the hessian break the plane of symemtry, This test confirms that only the reference geometry, with the correct symmetry, writes orbitals to disk. SCF will fail (ValidationError) otherwise. |
|
DF-CCSD cc-pVDZ energy for the H2O molecule. |
|
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
|
DF-MP2 frequency by difference of energies for H2O |
|
MBIS calculation on H2O |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
|
check that methods can act on single atom |
|
MBIS calculation on NaCl |
|
td-uhf test on triplet states of methylene (rpa) |
|
RHF orbitals and density for water. |
|
Test computing values of basis functions (puream and non-puream) at points |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
SCF level shift on a CUHF computation |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
Sample UHF/6-31G** CH2 computation |
|
optimization with method defined via cbs |
|
6-31G H2O Test FCI Energy Point |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
|
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
|
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. |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
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. |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
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. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
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 update ref_dft_2e/xc due to new BraggSlater radii |
|
Single point energies of multiple excited states with EOM-CCSD |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
MP2 with a PBE0 reference computation |
|
6-31G** H2O Test CISD Energy Point with subspace collapse |
|
DFT Functional Smoke Test |
|
Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
|
Test LDA stability analysis against QChem. |
|
RHF orbitals and density for water. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
6-31G** H2O+ Test CISD Energy Point |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
TD-HF test variable access |
|
CCSD Response for H2O2 |
|
Test FNO-QCISD(T) computation |
|
MOM excitation from LUMO HOMO+3 |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
Example of state-averaged CASSCF for the C2 molecule |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
|
comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
Test QCISD(T) for H2O/cc-pvdz Energy |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
|
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) |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
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. |
|
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
|
OMP2 cc-pVDZ energy for the NO radical |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
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. |
|
check nonphysical masses possible |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
|
UHF gradient for a one-electron system (no beta electrons). |
|
This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
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. |
|
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. |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
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. |
|
Transition-state optimizations of HOOH to both torsional transition states. |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
|
Water-Argon complex with ECP present; check of UHF Hessian |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
Numpy interface testing |
|
DF-CCSDL cc-pVDZ energy for the H2O molecule. |
|
Optimize H2O HF/cc-pVDZ |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
LCCD cc-pVDZ gradient for the NO radical |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
Cholesky filter a complete basis |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
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 |
|
Test FNO-DF-CCSD(T) energy |
|
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. |
|
A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
DCT 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. |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
SCF level shift on an RKS computation |
|
Water-Argon complex with ECP present; check of RHF Hessian |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
MP2 cc-pVDZ gradient for the NO radical |
|
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. |
|
Test individual integral objects for correctness. |
|
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
|
Tests the Psi4 SF-SAPT code |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
SAPT0 open-shell computation of H2O-HO2 interaction energy First with cc-pVDZ and density fitted integrals with UHF Then with 6-31g and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with UHF. |
|
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
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 DZ finite difference frequencies by gradients for C4NH4 |
|
SCF cc-pVDZ geometry optimzation, with Z-matrix input |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
DFT Functional Test |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
Test FNO-DF-CCSD(T) energy |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
DSD-PBEP86 S22 Ammonia test |
|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
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. |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
OLCCD cc-pVDZ freqs for C2H2 |
|
mtd/basis syntax examples |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
MOM excitation from LUMO HOMO+4 |
|
check distributed driver is correctly passing function kwargs |
|
UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
|
DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
|
incremental Cholesky filtered SCF |
|
DF-MP2 frequency by difference of energies for H2O |
|
This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
Test if the the guess read in the same basis converges. |
|
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. |
|
CCSD dipole with user-specified basis set |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
6-31G** H2O+ Test CISD Energy Point |
|
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. |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
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. |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
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. |
|
density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
Optimization followed by frequencies H2O HF/cc-pVDZ |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
check SP basis Fortran exponent parsing |
|
check all variety of options parsing |
|
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. |
|
apply linear fragmentation algorithm to a water cluster |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
Analytic SVWN frequencies, compared to finite difference values |
|
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
|
td-camb3lyp with DiskDF and method/basis specification |
|
DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
|
density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
This test case shows an example of running the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008 |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
Spin-restricted DC-06 counterpart of dct1. |
|
td-wb97x singlet excitation energies of methylene (tda) |
|
Sample HF/cc-pVDZ H2O computation all derivatives |
|
DFT JK on-disk test |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
|
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. |
|
sapt0 of charged system in ECP basis set |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
FSAPT with external charge on dimer |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
MBIS calculation on ZnO |
|
Extrapolated energies with delta correction |
|
test FCIDUMP functionality for rhf/uhf |
|
MP2.5 cc-pVDZ gradient for the NO radical |
|
6-31G** H2O+ Test CISD Energy Point |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
CASSCF/6-31G** energy point |
|
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
CASSCF/6-31G** energy point |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
|
Generation of NBO file |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
Superficial test of PubChem interface |
|
SAPT0 with S^inf exch-disp20 |
|
many-body different levels of theory on each body of helium tetramer |
|
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. |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
|
apply linear fragmentation algorithm to a water cluster |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
SAPT0(ROHF) open-shell computation of CN - Ne interaction energy First with jun-cc-pVDZ and density fitted integrals with ROHF Then with cc-pVDZ and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with ROHF. |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
|
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
|
DFT custom functional test |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
run some BLAS benchmarks |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
OLCCD cc-pVDZ energy for the H2O molecule. |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
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. |
|
Analytic UKS SVWN frequencies, compared to finite difference values |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
Various gradients for a strained helium dimer and water molecule |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
SCF level shift on a UHF computation |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
RASCI/6-31G** H2O Energy Point |
|
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. |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
|
Test G2 method for H2O |
|
A general test of the MintsHelper function |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
Convergence of many-body gradients of different BSSE schemes |
|
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
6-31G H2O Test FCI Energy Point |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
|
All-electron MP2 6-31G** geometry optimization of water |
|
External potential calculation involving a TIP3P water and a QM water. Gradient on the external charges is compared to gradient on the QM atoms to validate the gradient on the charges. |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
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. |
|
integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
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 cc-pVDZ energy for the H2O molecule. |
|
Fractional occupation with symmetry |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
Various gradients for a strained helium dimer and water molecule |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
EDIIS test case from 10.1063/1.1470195 |
|
routing check on lccd, lccsd, cepa(0). |
|
Omega optimization for LRC functional wB97 on water |
|
Single point energies of multiple excited states with EOM-CCSD |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Accesses basis sets, databases, plugins, and executables in non-install locations |
|
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
|
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. |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
updated dldf reference to new BraggSlater radii 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) |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
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. |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
|
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
|
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. |
|
ADIIS test case, from 10.1063/1.3304922 |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
CASSCF/6-31G** energy point |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
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. |
|
The multiple guesses for DCT amplitudes for ODC-12. |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
FSAPT with external charge on trimer |
|
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
Sample HF/cc-pVDZ H2O computation |
|
External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
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. |
|
CASSCF/6-31G** energy point |
|
RHF Linear Exchange Algorithm test for water |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Test method/basis with disk_df |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
Lithium test for coverage |
