BigDFT.Interop.PSI4Interop module

This module contains some wrappers for using PSI4 to perform calculations.

https://psicode.org/

bigdft_to_psi4(sysA, sysB=None, chargeA=0, multiplicityA=None, chargeB=0, multiplicityB=None)[source]

Create a PSI4 dimer molecule which can be used for SAPT.

If multiple molecules are specified, we create a Dimer system.

Parameters

  • sysA (BigDFT.Systems.System) – the first molecule.

  • sysB (BigDFT.Systems.System) – the second molecule (optional).

  • chargeA (int) – the charge of the first molecule.

  • chargeB (int) – the charge of the second molecule.

  • multiplicityA (int) – the multiplicity for unpaired electrons.

  • multiplicityB (int) – the multiplicity for unpaired electrons.

Returns

the psi4 geometry.

Return type

(psi4.core.Molecule)

class PSI4Calculator(omp='1', skip=False, verbose=True)[source]

Perform a calculation on a given system using the PSI4 code.

Note that if you intend to use an SAPT method, you need to pass a system which is composed of exactly two fragments.

PSI4 has a number of different actions, ab initio methods, and basis sets. Be sure to specify each of these to the run command.

os = <module 'os' from '/usr/local/anaconda/lib/python3.7/os.py'>
pre_processing()[source]

Process local run dictionary to create the input directory and identify the command to be passed

Returns

dictionary containing the command to be passed to process_run()

Return type

dict

process_run(command)[source]

Run the psi4 command.

post_processing(logname, command)[source]

Post processing the calculation.

Returns

a representation of the logfile.

Return type

(BigDFT.Interop.PSI4Interop.PSI4Logfile)

class PSI4Logfile(sys, fname, action, method)[source]

A logfile wrapper for an SAPT calculation.

This logfile inherits from a dictionary, as the properties we get out of a calculation depend on the type of calculation performed.

Parameters

  • fname (str) – the name of the file to process.

  • action (str) – the action that was used when running SAPT (energy, optimize, frequency).

  • method (str) – the scf method used.