psi4fockci package

Submodules

psi4fockci.spinflip module

psi4fockci.spinflip.run_psi4fockci(name, molecule, **kwargs)

A method to run a RAS-nSF-IP/EA calculation.

This runs a RAS-nSF-IP/EA calculation using Psi4’s DETCI module. The number of spin-flips and IP/EA is determined based on setting the new_charge and new_multiplicity of the desired target state. Additional excitations are included by setting the conf_space keyword; excitations through the CISDT level are currently supported.

namestr

Name of method (for Psi4 interfacing)

moleculepsi4.core.Molecule

Molecule to run the calculation on.

new_chargeint

Target charge of the molecule.

new_multiplicityint

Target multiplicity of the molecule.

conf_spacestr (“”)

Option for including additional excitations outside of the CAS space. Defaults to CAS-nSF-IP/EA. Valid options include:

• "" CAS-nSF-IP/EA

• "h" RAS(h)-nSF-IP/EA

• "p" RAS(p)-nSF-IP/EA

• "1x" RAS(h,p)-nSF-IP/EA

• "S" RAS(S)-nSF-IP/EA

• "SD" RAS(SD)-nSF-IP/EA

• "SDT" RAS(SDT)-nSF-IP/EA

add_optsdict ({})

Additional options to pass into Psi4.

return_ci_wfnbool (False)

Whether to return the CI wavefunction object.

return_rohf_wfnbool (False)

Whether to return the ROHF wavefunction object.

return_rohf_ebool (False)

Whether to return the ROHF energy.

read_rohf_wfnbool (False)

Whether to read a Psi4 ROHF wavefunction.

rohf_wfn_inpsi4.core.Wavefunction

The Psi4 ROHF reference wavefunction (pre-computed).

write_rohf_wfnstr (“”)

Name of file (.npz) to write

localizebool (False)

Perform BOYS localization on the RAS 2 space before DETCI call? Can help with visualization and analysis of orbitals.

frozen_doccint (0)

Number of frozen core orbitals.

frozen_virint (0)

Number of frozen virtual orbitals.

return_ci_wfnpsi4.core.Wavefunction

The SF-CAS([conf_space]) wavefunction.

Module contents

A program for running RAS-SF-IP/EA using Psi4.

This program runs RAS-nSF-IP/EA using Psi4’s DETCI module.