A geometry optimization benchmark using highly correlated wavefunctions (FCI and MRD-CI)

被引：18

作者：

Anglada, JM ^{[1
]}

Bofill, JM ^{[1
]}

机构：

[1] UNIV BARCELONA,DEPT QUIM ORGAN,E-08028 BARCELONA,SPAIN

来源：

THEORETICA CHIMICA ACTA | 1995年 / 92卷 / 06期

关键词：

geometry optimization; FCI; MRD-CI;

D O I：

10.1007/s002140050131

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Full configuration interaction (FCI) geometry optimizations have been performed for the X(3)B(1), a(1)A(1), b(1)B(1) and c(1)A(1) electronic states of CH2, the X(2)B(1) and A(2)A(1) electronic states of NH2 and the X(1)A(1)' electronic state of BH3 using a DZP basis set. The results are compared with those obtained using the MRD-CI method at different levels of theoretical treatment. The agreement between the geometrical parameters optimized with the FCI and MRD-CI methods is very good.

引用

页码：369 / 381

页数：13

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