MP2Info.mp2_terms

MP2Info.mp2_terms(freeze_core=False, orbital_reduction=None)

Gets the set of MP2 terms for the molecule taking into account index adjustments due to frozen core and/or other orbital reduction

Parameters

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

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

Returns

A dictionary of excitations where the key is a string in the form

from_to_from_to e.g. 0_4_6_10 and the value is a tuple of (coeff, e_delta)

Return type

dict