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对前人利用分子对称性简化分子积分计算之原理给予了严格的数学证明,并将利用分子局部对称性简化分子积分计算的方法在MQAB80 ab initio程序中实现.实算算例表明,最多可节省计算的CPU时间50％以上。该方法具有简便、有效之特点.
The predecessors to use molecular symmetry to simplify the principle of molecular integral calculation to give a rigorous mathematical proof, and the use of molecular local symmetry simplified molecular integral calculation method MQAB80 ab initio program .Examples show that up to save Calculated CPU time more than 50%. The method is simple and effective.