P. Gedeck et al., New multicentre point charge models for molecular electrostatic potentialsfrom semiempirical MO-calculations, J MOL MODEL, 6(6), 2000, pp. 452-466
Two quasi-multipole electrostatic models for molecular charge distributions
are presented. They assign arrays of point charges to nonhydrogen atoms on
the basis of hybrid orbitals or localised molecular orbitals. When used wi
th common semiempirical MO-techniques, they reproduce natural atomic orbita
l derived point charge (NAO-PC) and ab initio molecular potentials well. Th
e localised orbital technique (LMO-PC) is intuitively more attractive than
the hybrid orbital-point charge (HO-PC) method, although the former is more
CPU-intensive.