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本文论述了Hellmann-Feynman力的ab initio计算的理论和公式,在前人工作的基础上依据LCAO-MO理论提出了分解电子力的公式.用我们编制的程序ABHF和多中心GTO基组计算H-F力,在HF的例子里达到了较高的准确度,作用于F核的净力是0.022575a.u.,作用于H核的净力是-0.057023a.u.,超过了用4-31G和6-31G等高级基组的计算结果,也超过了用Clementi的较精确的波函数(16STO)的计算结果,在LiF,F_2和H_2的例子里也取得了相同结果.在分子总能、偶极矩、Virial值的计算上,较单中心STO-3G基组有了全面改进.
In this paper, the theory and formula of ab initio calculation of Hellmann-Feynman force are discussed. Based on the previous work, a formula for decomposing electron force is proposed based on the LCAO-MO theory. Using the program ABHF and multinocular GTO basis set we calculate HF The force, reached a high level of accuracy in the HF example, exerted a net force of 0.022575 au on the F core and a net force on the H core of -0.057023 au, overpowered by the higher grade with 4-31G and 6-31G The results of the basis set also surpass the calculation results of the more accurate wave function (16STO) with Clementi, and the same results are obtained in the cases of LiF, F_2 and H_2. In the total energy of molecules, dipole moment, Virial value The calculation is more comprehensive than the single-center STO-3G base set.