Investigation of a special version of multi-reference perturbation theory was reported using a zeroth order Hamiltonian containing two-electron terms. The theory for antisymmetrized product of strongly orthogonal geminals wave function and for generalized valence bond was implemented. The reliability of the approach was shown by illustrative calculations on sample molecules.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry