高等学校化学学报 ›› 1984, Vol. 5 ›› Issue (3): 385.

• 论文 • 上一篇    下一篇

从头计算中的多中心GTO基组

彭周人, 杜奇石   

  1. 兰州大学化学系
  • 收稿日期:1982-10-13 出版日期:1984-06-24 发布日期:1984-06-24

THE POLYCZNTRAL GTO BASIS SET FOR AB INITIO CALCULATION

Peng Zhouren, Du Qishi   

  1. Department of Chemistry, Lanzhou University, Lanzhou
  • Received:1982-10-13 Online:1984-06-24 Published:1984-06-24

摘要: 本文提出了用于LCA-MO-SCF从头计算的多中心GTO基组,编制了使用这种基组的ab initio FORTRAN IV通用计算程序ABHF,在能量、偶极矩、维里值,尤其是Hellann-Feynman力的计算方面,都比已有的STO-GTO系的基组好.

Abstract: In the present investigation the polycentral GTObasis set for ab initio LCAO-MO-SCFcalculation is given. The ab initio FORTRAN Ⅳ general program ABHFusing this basis set is written by us. The calculations of the energy, dipole moment, virial value, especially the Hell-mann-Feynman force obtained from this basis set are better than the ones obtained from the previous STO-GTObasis sets. This basis set is particularly appropriate for calculation of the polarized molecules. Tt provides a way of study of the chemistry by means of the force.

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