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在从头计算程序 MQAB—80的基础上编制了供 MC68000微型机(16位,1.2兆内存)用的 FORTRAN Ⅵ从头算程序,共包括三个独立的程序:计算闭壳层分子的 RHF 程序;计算开壳层分子的UHF 程序;计算偶极矩、Mulliken 集居数和 Hellmann—Feynman 力等分子性质的 PROP 程序.在双电子排斥积分的计算上作了改进,提高了运算速度.使用原子轨道电负性和原子成键参数等经验数据按 Hückel 规则构造从头算的初始 Fock 矩阵,减少了迭代次数,有效地克服了N_2 O_((?)2)分子的假收敛点.
Based on ab initio calculation program MQAB-80, a FORTRAN Ⅵ ab initio program for the MC68000 microcomputer (16-bit, 1.2 MB RAM) has been compiled and consists of three independent programs: calculation of the RHF program for closed shell molecules; calculation Open shell molecular UHF program; Calculation of dipole moment, Mulliken population and Hellmann-Feynman force and other molecular PROP PROPOSAL improved in the calculation of double electron exclusion integral to improve the speed of operation.Using atomic orbital electricity Negative and atomic bond parameters and other empirical data according to Hückel rules ab initio initial Fock matrix, reducing the number of iterations, effectively overcome the N 2 O _ ((?) 2) false convergence point.