quemb.molbe.solver.solve_mp2¶
- quemb.molbe.solver.solve_mp2(mf, frozen=None, mo_coeff=None, mo_occ=None, mo_energy=None)¶
Perform an MP2 (2nd order Moller-Plesset perturbation theory) calculation.
This function sets up and runs an MP2 calculation using the provided mean-field object. It returns the MP2 object after the calculation.
- Parameters:
mf (RHF) – Mean-field object from PySCF.
frozen (list or int, optional) – List of frozen orbitals or number of frozen core orbitals. Defaults to None.
mo_coeff (ndarray, optional) – Molecular orbital coefficients. Defaults to None.
mo_occ (ndarray, optional) – Molecular orbital occupations. Defaults to None.
mo_energy (ndarray, optional) – Molecular orbital energies. Defaults to None.
- Returns:
The MP2 object after running the calculation.
- Return type: