This module contains some wrappers for using PSI4 to perform calculations.
- bigdft_to_psi4(sysA, sysB=None, chargeA=0, multiplicityA=None, chargeB=0, multiplicityB=None)
Create a PSI4 dimer molecule which can be used for SAPT.
If multiple molecules are specified, we create a Dimer system.
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.
the psi4 geometry.
- Return type
- class PSI4Calculator(omp='1', skip=False, verbose=True)
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'>
Process local run dictionary to create the input directory and identify the command to be passed
Run the psi4 command.
- class PSI4Logfile(sys, fname, action, method)
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.