MP2Info.mp2_get_term_info

MP2Info.mp2_get_term_info(excitation_list, freeze_core=False, orbital_reduction=None)

With a reduced active space the set of used excitations can be less than allowing all available excitations. Given a (sub)set of excitations in the space this will return a list of correlation coefficients and a list of correlation energies ordered as per the excitation list provided.

Parameters

• excitation_list (list) – A list of excitations for which to get the coeff and e_delta

• freeze_core (bool) – Whether core orbitals are frozen or not

• orbital_reduction (list) – An optional list of ints indicating removed orbitals

Returns

List of coefficients and list of energy deltas

Return type

Tuple(list, list)

Raises

ValueError – Excitation not present in mp2 terms