quemb.molbe.pfrag.Frags.scf

Frags.scf(heff=None, fs=False, eri=None, dm0=None, unrestricted=False, spin_ind=None)

Perform self-consistent field (SCF) calculation for the fragment.

Parameters:

• heff (ndarray, optional) – Effective Hamiltonian, by default None.

• fs (bool, optional) – Flag for full SCF, by default False.

• eri (ndarray, optional) – Electron repulsion integrals, by default None.

• dm0 (ndarray, optional) – Initial density matrix, by default None.

• unrestricted (bool, optional) – Specify if unrestricted calculation, by default False

• spin_ind (int, optional) – Alpha (0) or beta (1) spin for unrestricted calculation, by default None