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采用模拟退火(simulated annealing,SA)法,依据量子化学从头计算(Ab initio)原理,实现氨分子总能量优化STO-3G高斯基组函数线性系数的过程。研究中以氨分子总能量为目标函数,以高斯基组函数的线性系数为决策变量,同时以氨分子轨道正交性为约束条件,通过模拟退火过程实现氨分子总能量的最小化。退火运算结果表明:应用模拟退火法时目标函数氨分子总能量对于高斯基组函数线性系数的初始选取并不敏感。不同高斯基组函数线性系数经退火运算后,可使氨分子总能量依概率收敛于-72～-91a.u.,本文同时讨论氨分子能量可能有多解性。
The simulated annealing (SA) method was used to optimize the linear coefficient of the STO-3G Gaussian basis functions based on the total energy of ammonia molecules based on the Ab initio principle. In this study, the total energy of ammonia molecules is taken as the objective function and the linear coefficient of the Gaussian basis function is used as the decision variable. Simultaneously, the ammonia molecule orbit orthogonality is used as the constraint condition to minimize the total energy of ammonia molecule through the simulated annealing process. The results of annealing calculation show that the total energy of the target molecular ammonia molecule is not sensitive to the initial selection of the linear coefficient of the Gaussian basis function. After annealing the linear coefficients of different Gaussian basis functions, the total energy of ammonia molecule can be converged to -72 ~ -91a.u in a probabilistic manner, and this article also discusses the possible multi-solvability of ammonia energy.