摘要
通过将原程序的程序块由52个改为12个,由FortranⅣ语言改为Fortran17语言,并将某些程序块作修改,把Gauss 80从头计算程序首次成功地移植到MV/8000计算机上.对开壳层和闭壳层体系的能量、几何构型及分子轨道定域化的计算结果符合文献或实验,表明原程序的功能得以保留和开发应用.
This paper has successfully and firstly made a transplantion of Gauss 80 ab initio program at MV/8000 compu-ter, bv means of changing the fifty-two program paragraphs ofthe original program into twelve ones,changing Fortran Ⅳ intoFortran 77 language, and revising some program paragraphs ofthe original program. The trial calculation results, which arethe total energies and optimized geometries for the open andclose shell systems and the localized.MO for CH_3NO_2 at variousconfigurations, are compatible with the previous ones in theliteratures or the classical views It is shown that the fundam-ental functions of the original program bave been reserved andapplied.
关键词
量子化学
分子轨道
从头计算法
Quantum mechanics
Molecular orbit
A B initio calculation
Procedure
Transplantion
