打开计算机程序求解Hartree-Fock-Roothaan方程的黑箱——H_(2)O分子单点能计算  

Opening the Hartree-Fock-Roothaan Equation Black Box via Computer Program:Single-Point Energy Calculation of H_(2)O Molecule

作　　者：陈广慧 苏田野 王迎洁 CHEN Guang-Hui;SU Tian-Ye;WANG Ying-Jie(College of Chemistry&Chemical Engineering,Shantou University,Shantou 515063,China)

机构地区：[1]汕头大学化学化工学院,广东汕头515063

出　　处：《化学教育（中英文）》2024年第24期110-116,共7页Chinese Journal of Chemical Education

基　　金：广东省研究生示范课程建设项目-量子化学(2024—2026)。

摘　　要：Hartree-Fock-Roothaan(HFR)方程是分子轨道理论的核心内容,但其涉及跨学科知识,使得研究生与本科生普遍对其理解困难。以采用HFR方程求解H_(2)O分子单点能的计算化学实验为例,结合计算流程分析理解Gaussian 16程序输出文件,使学生获得方程求解的直观和感性认识,从而深入浅出地打开计算化学程序中HFR方程求解过程的黑箱,为后续学习高级别分子轨道理论和密度泛函理论打下坚实基础。The Hartree-Fock-Roothaan(HFR)equation is the core of Molecular Orbital Theory(MOT),but the interdisciplinary nature of this equation usually renders its principle difficult to be understood by both postgraduate and graduate students.In this work we take the computational chemistry experiment of the single-point energy calculation of H_(2)O molecule as an example,by analyzing the computational process and understanding the output files of Gaussian 16 program so that students can gain an intuitive and perceptual understanding the solution of HFR equation.This approach helps to open the black box of the solution process of HFR equation and lays a solid foundation for subsequent learning of high-level molecular orbital theory and density functional theory.

关 键 词：量子化学教学 计算化学教学 HFR方程 SCF求解流程 Gaussian 16输出文件 

分 类 号：O641.121-4[理学—物理化学] G642[理学—化学]