Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions

被引:24
作者
Bytautas, L [1 ]
Ruedenberg, K
机构
[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA
[2] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA
关键词
D O I
10.1063/1.1814937
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
The information gained in the context of extrapolating the correlation energy by intrinsic scaling is used to shorten the full configurational expansions of electronic wave function without compromising their chemical accuracy. The truncations are accomplished by judiciously limiting the participation of the ranges of predetermined approximate sets of natural orbitals in the various excitation categories. (C) 2004 American Institute of Physics.
引用
收藏
页码:10852 / 10862
页数:11
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