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孪函数N电子基组的组态
引用本文:刘靖尧,丁益宏,甄明,孙家钟.孪函数N电子基组的组态[J].分子科学学报,2000,16(1):23-29.
作者姓名:刘靖尧  丁益宏  甄明  孙家钟
作者单位:吉林大学理论化学研究所,理论化学计算国家重点实验室,吉林,长春,130023
基金项目:国家自然科学基金!资助项目 ( 2 9892 167)
摘    要:分析了各类孪函数N电子基组态展开式的特点以及它们对体系相关能的贡献,提出了一种在享函数N电子基矢下进行多组态自洽场计算时的组态选取方法,并依此方法在STO-6-31G基组下对LiH分子的基态能量做了计算,结果表明,用该组态选取方法只需选取少量的组态波函数便可得到相当精确的计算结果。

关 键 词:享函数  辛群  N电子基组  组态选取  基态能量
文章编号:1000-9035(2000)01-0023-07
修稿时间:1999-11-05

Configurations of geminal N-electron basis set
LIU Jing-yao,DING Yi-hong,ZHEN Ming,SUN Jia-zhong.Configurations of geminal N-electron basis set[J].Journal of Molecular Science,2000,16(1):23-29.
Authors:LIU Jing-yao  DING Yi-hong  ZHEN Ming  SUN Jia-zhong
Abstract:The characteristics of the expansion of the various types geminal N -electron basis set are analyzed as well as their contributions to the correlation energy of the system. A selection method for configurations is suggested for N -configuration self-consistent field calculation by means of the geminal N -electron basis set,and the energies of ground state for LiH are calculated by using this method, where the ab initio STO-6-31G basis set has been used. The results show that we can choose only a small number of bases sets to obtain considerably accurate values of energy in this method
Keywords:geminal  symlectic  N  -electron basis set  configuration selection
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