化学学报 ›› 2000, Vol. 58 ›› Issue (11): 1471-1475. 上一篇    下一篇

研究论文

MRCISD程序的改进

甘正汀;苏克和;王育彬;文振翼   

  1. 西北大学现代物理研究所;西北工业大学化工系
  • 出版日期:2000-11-15 发布日期:2000-11-15

Improvements on the MRCISD program

Gan Zhengting;Su Kehe;Wang Yubin;Wen Zhenyi   

  • Online:2000-11-15 Published:2000-11-15

报道了一个改进的多参考态组态相互作用计算程序,通过对照计算比较了该程序与Gaussian-94W和Gaussian-98W中CISD的效率,并在微机上实现了组态数超过10^7的大规模CI计算。此外,为了使CI计算能够应用于更大的体系,还报道了一些近似CI方法的计算结果。

关键词: MRCISD, CI程序

An improved MRCISD program is reported in this paper. A series of comparable calculations was performed to test the functions and efficiency of the new code with respect to CISD in the Gaussian 94W and 98W programs. Several large-scale CI calculations on PC including 10^7 configuration functions and the approximate CI methods were also reported.

Key words: NULL

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