Test Suite and Sample Inputs¶
PSI4 is distributed with an extensive test suite, which can
be found in psi4/tests. After building the source code, these
can automatically be run by running ctest
in the compilation
directory. More info on ctest
options can be found
here. Sample input files
can be found in the psi4/samples subdirectory of the top-level Psi
directory. The samples and a brief description are provided below.
Sample inputs accessible through interfaced executables are bulleted below.
Sample inputs for PSI4 as distributed are below.
Input File |
Description |
---|---|
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
|
ADIIS test case, from 10.1063/1.3304922 |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
6-31G H2O Test FCI Energy Point |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
SCF level shift on an ROHF computation |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
SCF cc-pVDZ geometry optimzation, with Z-matrix input |
|
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
|
Test FNO-DF-CCSD(T) energy |
|
MBIS calculation on NaCl |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
|
check all variety of options parsing |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
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. |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
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. |
|
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
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. |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
Various gradients for a strained helium dimer and water molecule |
|
routing check on lccd, lccsd, cepa(0). |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
MP3 cc-pVDZ gradient for the NO radical |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
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 |
|
Extrapolated energies with delta correction |
|
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
|
Analytic SVWN frequencies, compared to finite difference values |
|
MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
|
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. |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
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. |
|
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) |
|
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
DFT Functional Test |
|
Convergence of many-body gradients of different BSSE schemes |
|
DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
|
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. |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
Fractional occupation with symmetry |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
Accesses basis sets, databases, plugins, and executables in non-install locations |
|
Test if the the guess read in the same basis converges. |
|
All-electron MP2 6-31G** geometry optimization of water |
|
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 |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
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. |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
Test G2 method for H2O |
|
DFT Functional Test all values update for new BraggSlater radii |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Superficial test of PubChem interface |
|
Cholesky filter a complete basis |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
Tests SCF gradient in the presence of a dipole field |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
SAPT0 with S^inf exch-disp20 |
|
6-31G H2O Test FCI Energy Point |
|
CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
|
Tests RHF CCSD(T)gradients |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
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. |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
CASSCF/6-31G** energy point |
|
integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
|
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. |
|
DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
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. |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
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. |
|
Extrapolated water energies - density-fitted version |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
CASSCF/6-31G** energy point |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
MBIS calculation on H2O |
|
check nonphysical masses possible |
|
Test fnocc with linear dependencies |
|
Compute the dipole, quadrupole, and traceless quadrupoles for water. |
|
check distributed driver is correctly passing function kwargs |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Test individual integral objects for correctness. |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
MBIS calculation on OH- (Expanded Arrays) |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
MBIS calculation on H2O |
|
UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
DF-CCSD cc-pVDZ energy for the H2O molecule. |
|
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Spin-restricted DC-06 counterpart of dct1. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
|
MP2 cc-pVDZ gradient for the NO radical |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
MP2.5 cc-pVDZ gradient for the NO radical |
|
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. |
|
comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
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. |
|
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 |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
MBIS calculation on OH radical |
|
Computation of VMFC-corrected HF dimer Hessian |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
force occupations in scf |
|
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
DFT Functional Test |
|
Test QCISD(T) for H2O/cc-pvdz Energy |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
many-body different levels of theory on each body of helium tetramer |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
td-camb3lyp with DiskDF and method/basis specification |
|
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) |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
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. |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
Single point energies of multiple excited states with EOM-CCSD |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
|
FSAPT with external charge on trimer |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
DF-MP2 cc-pVDZ gradients 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 |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
Test method/basis with disk_df |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
Test FNO-QCISD(T) computation |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
Various gradients for a strained helium dimer and water molecule |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
Similar to mints2, but using the BSE to specify the basis sets |
|
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. |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
Tests analytic CC2 gradients |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
DSD-PBEP86 S22 Ammonia test |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Extrapolated water energies |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
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. |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
Second-order SCF convergnece: Benzene |
|
6-31G** H2O+ Test CISD Energy Point |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
EOM-CC3/cc-pVTZ on H2O |
|
Test computing values of basis functions (puream and non-puream) at points |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
UHF Dipole Polarizability Test |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
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. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
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. |
|
MOM excitation from LUMO HOMO+4 |
|
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. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
Lithium test for coverage |
|
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
|
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
|
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. |
|
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
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 |
|
density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
Tests RHF CCSD(T)gradients |
|
RHF Linear Exchange Algorithm test for water |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
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. |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
|
DF-MP2 frequency by difference of energies for H2O |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
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. |
|
check SP basis Fortran exponent parsing |
|
SCF level shift on a CUHF computation |
|
OMP2 cc-pVDZ energy for the NO radical |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
Check that basis sets can be input with explicit angular momentum format |
|
DF-OMP2.5 cc-pVDZ energy for the H2O 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. |
|
Sample UHF/6-31G** CH2 computation |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
CCSD dipole with user-specified basis set |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
|
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. |
|
SCF/sto-3g optimization with a hessian every step |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
optimization with method defined via cbs |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
DFT Functional Smoke Test |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
SCF level shift on a UHF computation |
|
Test SAD SCF guesses on noble gas atom |
|
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! |
|
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. |
|
Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
|
Test if the the guess read in the same basis converges. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Computation of VMFC-corrected water trimer Hessian (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. |
|
RASCI/6-31G** H2O Energy Point |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
td-camb3lyp with DiskDF and method/basis specification |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
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. |
|
The multiple guesses for DCT amplitudes for ODC-12. |
|
6-31G** H2O Test CISD Energy Point |
|
Test FNO-DF-CCSD(T) energy |
|
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. |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
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. |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
CASSCF/6-31G** energy point |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
TD-HF test variable access |
|
File retention, docc, socc, and bond distances specified explicitly. |
|
MBIS calculation on ZnO |
|
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
|
FSAPT with external charge on dimer |
|
Single point energies of multiple excited states with EOM-CCSD |
|
6-31G H2O Test for coverage |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
UHF gradient for a one-electron system (no beta electrons). |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
mtd/basis syntax examples |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
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. |
|
apply linear fragmentation algorithm to a water cluster |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
|
DFT custom functional test |
|
Various basis set extrapolation tests |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
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. |
|
LCCD cc-pVDZ gradient for the NO radical |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
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. |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
incremental Cholesky filtered SCF |
|
sapt0 of charged system in ECP basis set |
|
Numpy interface testing |
|
DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
Generation of NBO file |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
DF-CCSDL cc-pVDZ energy for the H2O 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. |
|
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. |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
test FCIDUMP functionality for rhf/uhf |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
Tests the Psi4 SF-SAPT code |
|
Test LDA stability analysis against QChem. |
|
run some BLAS benchmarks |
|
Water-Argon complex with ECP present; check of RHF Hessian |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
Extrapolated water energies - conventional integrals version |
|
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. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
Sample HF/cc-pVDZ H2O computation |
|
Analytic UKS SVWN frequencies, compared to finite difference values |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
6-31G H2O Test FCI Energy Point |
|
td-wb97x singlet excitation energies of methylene (tda) |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
6-31G** H2O+ Test CISD Energy Point |
|
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
apply linear fragmentation algorithm to a water cluster |
|
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. |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
td-uhf test on triplet states of methylene (rpa) |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
check that methods can act on single atom |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
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. |
|
6-31G** H2O+ Test CISD Energy Point |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
usapt example with empty beta due to frozen core |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
A general test of the MintsHelper function |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
6-31G H2O Test FCI 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. |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
MP2 with a PBE0 reference computation |
|
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. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
6-31G** H2O Test CISD Energy Point with subspace collapse |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
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. |
|
A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
|
DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
|
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. |
|
RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
|
MOM excitation from LUMO HOMO+3 |
|
Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
|
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. |
|
CCSD Response for H2O2 |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
|
DF-MP2 frequency by difference of energies for H2O |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
|
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
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 of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
|
Sample HF/cc-pVDZ H2O computation all derivatives |
|
SCF STO-3G finite-difference tests |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
test scf castup with custom basis sets |
|
cc-pvdz H2O Test ACPF Energy/Properties |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
Tests OMP2 gradient in the presence of a dipole field |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
DF-CCSD cc-pVDZ gradient for the NH molecule. |
|
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. |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
OLCCD cc-pVDZ energy for the H2O molecule. |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
Example of state-averaged CASSCF for the C2 molecule |
|
Extrapolated water energies |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
SCF level shift on an RKS computation |
|
Transition-state optimizations of HOOH to both torsional transition states. |
|
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. |
|
DFT JK on-disk test |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
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) |
|
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
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. |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
Tests RHF/ROHF/UHF SCF gradients |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
OLCCD cc-pVDZ freqs for C2H2 |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
Water-Argon complex with ECP present; check of UHF Hessian |
|
usapt example with empty beta |
|
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. |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
RHF orbitals and density for water. |
|
6-31G** H2O Test CISD Energy Point |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
CASSCF/6-31G** energy point |
|
RHF Density Matrix based-Integral Screening Test for water |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
Compute the dipole polarizability for water with custom basis set. |
|
CASSCF/6-31G** energy point |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
|
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. |
|
Various extrapolated optimization methods for the H2 molecule |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
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. |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
Optimization followed by frequencies H2O HF/cc-pVDZ |
|
UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
|
RKS Linear Exchange Algorithm test for benzene |
|
RHF orbitals and density for water. |
|
CASSCF/6-31G** energy point |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
Omega optimization for LRC functional wB97 on water |
|
Optimize H2O HF/cc-pVDZ |
|
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. |
|
density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
|
EDIIS test case from 10.1063/1.1470195 |