Ab initio analytic force constant using spherical Gaussian function

摘要

Analytic second derivative of molecular energy with respect to all parameters for floating Gaussian type orbitals were proposed for the first time in our group.(1) In the present study, further simplification and application has been made and the viability of the method was demonstrated by writing a program and computing the analytic force constant of H-2, LiH and BH molecules. It is shown that this method is efficient both in accuracy and saving in computational time. [References: 16]