最佳定域分子轨道的新算法

THE NEW ALGORITHM 0F GROUP SyMMETRIC LOCALIZED MELECULAR ORBITALS

本文提出了最佳群对称定域分子轨道（ＯＳＬＭＯＳ）的概念，报道了ＯＳＬＭＯｓ的生成方法。ＯＳＬＭＯｓ满足分子对称、等价与正交；同时最佳逅近经典的非正交价键型轨道，并可作为ＭＣＳＣＦ与ＣＩ方法中的单电子轨道。

The concept and its generating method of optimum group spometric localized molecutarorbitals(OSLMOs)are proposed.OSLMOs have the same symrnetry and maximumoverlapping with corresponding V B orbitals,Moveover, they are con,completely orthogonal,therefore the caiculations in MCSCF and Cl of large molecules could be sifnpllfied greatly byusing OSLMOs CGOs.