Ideally,quantum mechanical/molecular mechanical methods are capable of providing reliable predictions of molecular properties in condensed phase.However,the
A number of techniques exist in explicit Monte Carlo(MC)or molecular dynamics(MD)simulations of charged particles: truncation-type methods,mean-field-type m
Previously,we developed a Gaussian charge distribution model [1](GM)containing only spherical Gaussian functions to partition the molecular electron density
Time dependent density functional theory(TDDFT)is a useful tool to calculate molecular properties with reasonable computational costs comparing to wave func