高等学校化学学报

高等学校化学学报 ›› 1985, Vol. 6 ›› Issue (3): 249.

• 研究论文 • 上一篇    下一篇

分子积分和分子对称性——分子局部对称性在abinitio程序中实现

揭草仙   

  1. 兰州大学化学系
  • 收稿日期:1983-11-23 出版日期:1985-03-24 发布日期:1985-03-24

Molecular Intergration and Molecular Symmetry——Application of Local Symmetry of a Molecule in ab initio Program

Jic Caoxian   

  1. Department of Chmistry, Lanzhou University, Lanzhou
  • Received:1983-11-23 Online:1985-03-24 Published:1985-03-24

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摘要： 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MQAB 80abinitio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.

Abstract: The principl that the molecular symmetry can be used to simplifying the calculations of a vast amount of many-center integrals by other workers has been proved with mathematical method. The method with which the local symmetry of a molecule is also used to simplify this sort of evaluations has been put into effect on MQAB 80 ab initio program. Having qualities of covenient and effective, the sample calculations being performed show that this method can save the CPUtime up to 50% or even more.

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