Abstract 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 H2O 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.
CHEN Guang-Hui, SU Tian-Ye, WANG Ying-Jie. Opening the Hartree-Fock-Roothaan Equation Black Box via Computer Program: Single-Point Energy Calculation of H2O Molecule[J]. Chinese Journal of Chemical Education, 2024, 45(24): 110-116.
