We have studied the transferability of the localized molecular orbitals (LMOs) of interacting water molecules for distances around the intermolecular energy minimum. The Fock matrix elements (ε) and the "effective volumes"Vieff of the LMOs have been calculated and discussed. It was shown that for the valence shell LMOs the transferability is satisfied to a large extent, the deviation is less than 5 %. Due to this transferability the dispersion interaction energy can be calculated by using only the LMOs of the supermolecule and the BSSE can be neglected.
ASJC Scopus subject areas
- Physics and Astronomy(all)