Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB

被引：29

作者：

Thorsteinsson, T

Cooper, DL

Gerratt, J

Raimondi, M

机构：

[1] UNIV LIVERPOOL,DEPT CHEM,LIVERPOOL L69 3BX,MERSEYSIDE,ENGLAND

[2] UNIV BRISTOL,SCH CHEM,BRISTOL BS8 1TS,AVON,ENGLAND

[3] UNIV MILAN,DIPARTIMENTO CHIM FIS & ELETTROCHIM,I-20133 MILAN,ITALY

来源：

THEORETICA CHIMICA ACTA | 1997年 / 95卷 / 3-4期

关键词：

CASVB; CASSCF; VB; symmetry adaptation; spin-coupled;

D O I：

10.1007/BF02341697

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：

We present practical approaches for symmetry-adapting valence bond wave functions, with emphasis on the CASVB method. Significant savings in the computational effort become available, both in relation to the application of the Hamiltonian operator and to the reduced number of variational parameters. Results are presented for modern VB representations of CASSCF descriptions of benzene and diborane.

引用

页码：131 / 150

页数：20

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