OMP2.5 cc-pVDZ gradient for the NO radical Scan fractional occupation of electrons updated values due to new BraggSlater radii 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. UFH and B3LYP cc-pVQZ properties for the CH2 molecule. 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. The split-virtual CISD takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). 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. 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. Ne atom RASCI/cc-pVQZ Example of split-virtual CISD from Sherrill and Schaefer, J. Single point gradient of 1-1B2 state of H2O with EOM-CCSD This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4.ĬONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb 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.ĬCSD dipole with user-specified basis setĭF-CCSD cc-pVDZ gradients for the H2O molecule. Test case for some of the PSI4 out-of-core codes. Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/vz + d:ccsd(t)/vdzĬompute three IP and 2 EA’s for the PH3 molecule This checks that all energy methods can run with a minimal input and set symmetry. Test if the the guess read in the same basis converges.Ĭonventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 Four-virtual integrals are handled in the AO Basis, using integrals stored on disk.ĭF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinatesĭF-OMP2 cc-pVDZ gradients for the H2O molecule.Ĭheck that basis sets can be input with explicit angular momentum format This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Usapt example with empty beta due to frozen coreĭC-06 calculation for the He dimer. OMP3 cc-pVDZ gradient for the H2O molecule.Ħ-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.Ĭompute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.ĬC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) This example uses frozen core as well as MP2 natural orbital approximations. 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. RHF cc-pVQZ energy for the BH molecule, with Cartesian input.Ĭomparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolationĭF-OMP3 cc-pVDZ energy for the H2O molecule. MP2 cc-pvDZ properties for Nitrogen oxide SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.ĭF-MP2 frequency by difference of energies for H2O Basis set and auxiliary basis sets are assigned by atom type. SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.Ħ-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space Td-camb3lyp with DiskDF and method/basis specification Currently, these only matter for the rotational symmetry number in thermodynamic computations. Tests to determine full point group symmetry. DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py
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