Input File |
Description |
|---|---|
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. |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
|
Test fnocc with linear dependencies |
|
MBIS calculation on NaCl |
|
RHF Linear Exchange Algorithm test for water |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
OMP2 cc-pVDZ energy for the NO radical |
|
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Sample HF/cc-pVDZ H2O computation |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
|
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. |
|
Similar to mints2, but using the BSE to specify the basis sets |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
CASSCF/6-31G** energy point |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
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. |
|
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. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
UHF gradient for a one-electron system (no beta electrons). |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
|
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 |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
Test G2 method for H2O |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
Extrapolated water energies - density-fitted version |
|
MBIS calculation on H2O |
|
File retention, docc, socc, and bond distances specified explicitly. |
|
Lithium test for coverage |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
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. |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
All-electron MP2 6-31G** geometry optimization of water |
|
apply linear fragmentation algorithm to a water cluster |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
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. |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix 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. |
|
Second-order SCF convergnece: Benzene |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
FSAPT with external charge on trimer |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
run some BLAS benchmarks |
|
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. |
|
MBIS calculation on OH radical |
|
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
|
LCCD cc-pVDZ gradient for the NO radical |
|
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. |
|
CASSCF/6-31G** energy point |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
many-body different levels of theory on each body of helium tetramer |
|
Water-Argon complex with ECP present; check of RHF Hessian |
|
SAPT0 with S^inf exch-disp20 |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
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. |
|
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
|
ADIIS test case, from 10.1063/1.3304922 |
|
RHF Density Matrix based-Integral Screening Test for water |
|
DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
Test individual integral objects for correctness. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
|
RHF orbitals and density for water. |
|
OMP3 cc-pVDZ energy for the H2O 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 |
|
Cholesky filter a complete basis |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
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. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
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. |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
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. |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
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) |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
DFT Functional Smoke Test |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
SCF cc-pVDZ geometry optimzation, with Z-matrix input |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
Test SAD SCF guesses on noble gas atom |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
MP2 cc-pVDZ gradient for the NO radical |
|
td-uhf test on triplet states of methylene (rpa) |
|
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
|
testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
SCF level shift on an ROHF computation |
|
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. |
|
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. |
|
DF-CCSDL cc-pVDZ energy for the H2O molecule. |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
Test method/basis with disk_df |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
DF-MP2 cc-pVDZ gradients for the H2O 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. |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
optimization with method defined via cbs |
|
density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
Check that basis sets can be input with explicit angular momentum format |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
|
test FCIDUMP functionality for rhf/uhf |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
Various extrapolated optimization methods for the H2 molecule |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Various basis set extrapolation tests |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
|
Computation of VMFC-corrected HF dimer Hessian |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
DF-MP2 frequency by difference of energies for H2O |
|
MP2.5 cc-pVDZ gradient for the NO radical |
|
usapt example with empty beta due to frozen core |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
Compute the dipole polarizability for water with custom basis set. |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
MBIS calculation on OH- (Expanded Arrays) |
|
RKS Linear Exchange Algorithm test for benzene |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
check distributed driver is correctly passing function kwargs |
|
DFT custom functional test |
|
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. |
|
td-camb3lyp with DiskDF and method/basis specification |
|
Test LDA stability analysis against QChem. |
|
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. |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
|
Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
|
Compute the dipole, quadrupole, and traceless quadrupoles for water. |
|
Transition-state optimizations of HOOH to both torsional transition states. |
|
SCF STO-3G finite-difference tests |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
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. |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
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. |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
check that methods can act on single atom |
|
TD-HF test variable access |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
|
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. |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
Extrapolated water energies |
|
CASSCF/6-31G** energy point |
|
incremental Cholesky filtered SCF |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
OLCCD cc-pVDZ freqs for C2H2 |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
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. |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
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 |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
check nonphysical masses possible |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
Test QCISD(T) for H2O/cc-pvdz Energy |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
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. |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
DFT Functional Test all values update for new BraggSlater radii |
|
Test computing values of basis functions (puream and non-puream) at points |
|
Numpy interface testing |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
|
Various gradients for a strained helium dimer and water molecule |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
Extrapolated energies with delta correction |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
MP2 with a PBE0 reference computation |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
6-31G** H2O+ Test CISD Energy Point |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
MOM excitation from LUMO HOMO+3 |
|
Single point energies of multiple excited states with EOM-CCSD |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
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. |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
Test FNO-QCISD(T) computation |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
SCF level shift on a CUHF computation |
|
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Various gradients for a strained helium dimer and water molecule |
|
Test if the the guess read in the same basis converges. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
Superficial test of PubChem interface |
|
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. |
|
Test FNO-DF-CCSD(T) energy |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
CASSCF/6-31G** energy point |
|
6-31G** H2O+ Test CISD Energy Point |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
CASSCF/6-31G** energy point |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
DF-CCSD cc-pVDZ energy for the H2O molecule. |
|
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. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
Extrapolated water energies |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
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. |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
test scf castup with custom basis sets |
|
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. |
|
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
|
check all variety of options parsing |
|
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. |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
td-camb3lyp with DiskDF and method/basis specification |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
DF-MP2 frequency by difference of energies for H2O |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
|
6-31G H2O Test FCI Energy Point |
|
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
MP3 cc-pVDZ gradient for the NO radical |
|
RASCI/6-31G** H2O Energy Point |
|
Analytic UKS SVWN frequencies, compared to finite difference values |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
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. |
|
EDIIS test case from 10.1063/1.1470195 |
|
Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
|
SCF/sto-3g optimization with a hessian every step |
|
comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
sapt0 of charged system in ECP basis set |
|
wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
|
DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
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. |
|
cc-pvdz H2O Test ACPF Energy/Properties |
|
SCF level shift on a UHF computation |
|
Generation of NBO file |
|
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
|
routing check on lccd, lccsd, cepa(0). |
|
comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
|
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. |
|
6-31G** H2O Test CISD Energy Point with subspace collapse |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
check SP basis Fortran exponent parsing |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
|
Tests analytic CC2 gradients |
|
Water-Argon complex with ECP present; check of UHF Hessian |
|
DFT Functional Test |
|
Tests RHF/ROHF/UHF SCF gradients |
|
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. |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
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. |
|
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. |
|
RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
|
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. |
|
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. |
|
MBIS calculation on H2O |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
Extrapolated water energies - conventional integrals version |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
CASSCF/6-31G** energy point |
|
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. |
|
Sample HF/cc-pVDZ H2O computation all derivatives |
|
EOM-CC3/cc-pVTZ on H2O |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
usapt example with empty beta |
|
DFT JK on-disk test |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
Tests RHF CCSD(T)gradients |
|
Tests the Psi4 SF-SAPT code |
|
OMP2 cc-pVDZ energy for the H2O 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. |
|
Convergence of many-body gradients of different BSSE schemes |
|
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. |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
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! |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
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. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
mtd/basis syntax examples |
|
DFT Functional Test |
|
density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
|
6-31G H2O Test FCI Energy Point |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
Single point energies of multiple excited states with EOM-CCSD |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
|
CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
|
Example of state-averaged CASSCF for the C2 molecule |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
|
Test FNO-DF-CCSD(T) energy |
|
Spin-restricted DC-06 counterpart of dct1. |
|
CCSD dipole with user-specified basis set |
|
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. |
|
force occupations in scf |
|
Accesses basis sets, databases, plugins, and executables in non-install locations |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
|
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. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
Tests OMP2 gradient in the presence of a dipole field |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
|
Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
|
Tests SCF gradient in the presence of a dipole field |
|
6-31G H2O Test for coverage |
|
Analytic SVWN frequencies, compared to finite difference values |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
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. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
A general test of the MintsHelper function |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
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. |
|
6-31G** H2O Test CISD Energy Point |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
DSD-PBEP86 S22 Ammonia test |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
apply linear fragmentation algorithm to a water cluster |
|
A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
|
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
|
Omega optimization for LRC functional wB97 on water |
|
6-31G H2O Test FCI Energy Point |
|
Test if the the guess read in the same basis converges. |
|
integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
SCF level shift on an RKS computation |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
Sample UHF/6-31G** CH2 computation |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
|
6-31G** H2O Test CISD Energy Point |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
6-31G H2O Test FCI Energy Point |
|
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. |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
|
CCSD Response for H2O2 |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
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. |
|
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 |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
The multiple guesses for DCT amplitudes for ODC-12. |
|
MOM excitation from LUMO HOMO+4 |
|
Fractional occupation with symmetry |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
6-31G** H2O+ Test CISD Energy Point |
|
Optimize H2O HF/cc-pVDZ |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
UHF Dipole Polarizability Test |
|
td-wb97x singlet excitation energies of methylene (tda) |
|
DF-CCSD cc-pVDZ gradient for the NH molecule. |
|
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) |
|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
Optimization followed by frequencies H2O HF/cc-pVDZ |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
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) |
|
FSAPT with external charge on dimer |
|
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. |
|
Tests RHF CCSD(T)gradients |
|
RHF orbitals and density for water. |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
OLCCD cc-pVDZ energy for the H2O molecule. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
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. |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
|
MBIS calculation on ZnO |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
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. |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
