Special SCF LCAO MO type equations are derived, permitting "supermolecule" calculations for intermolecular interactions, excluding basis set superposition error (BSSE) from the beginning on the basis of the "chemical Hamiltonian approach". (No additional "monomer" calculations are necessary to correct for BSSE.) The formalism excluding the BSSE results in a non-Hermitean Fock matrix; an algorithm is proposed to obtain the required molecular orbitals, in which no integral transformation is needed.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry