An overview of the CASVB approach to modern valence bond calculations

被引：0
|
作者：
Thorsteinsson, T [1 ]
Cooper, DL [1 ]
机构：
[1] Univ Copenhagen, Chem Lab 4, DK-2100 Copenhagen O, Denmark
来源：
QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, VOL 1: BASIC PROBLEMS AND MODEL SYSTEMS | 2000年 / 2卷
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D O I：
暂无
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 discuss all of the key features of our current CASVB methodology for modem valence bond calculations on ground and excited states. The CASVB strategy may be used to generate compact representations of CASSCF wavefunctions or, alternatively, to perform the fully-variational optimization of various general types of VB wavefunction. We report also a new application, namely to the fourteen pi electrons of a planar dimethylenecyclobutadiene chain with three rings.
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页码：303 / 326
页数：24
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