I am using the
pyscf code, where the Fock matrix can be obtained by:
from pyscf import gto, scf mol = gto.Mole() mol.atom = geometry mol.basis = '3-21G' mol.build mean_field = scf.RHF(mol) mean_field.scf() Fao = mean_field.get_fock() print(Fao)
geometry can be set for a system of interest, and the basis set
3-21G can easily be changed.
I have realised I do not fully understand what the rows and columns of the Fock matrix actually represent, and I have read that this is in the atomic basis and not the molecular basis?
How does this relate to the molecular orbital coefficients obtained by:
mo_coeff = mean_field.mo_coeff, having already understood that a realtionship can be obtained by the Roothan-Hall equations
FC = SCe?