Atom pair partitioning of the correlation energy

被引:19
作者
Ayala, PY [1 ]
Scuseria, GE [1 ]
机构
[1] Rice Univ, Dept Chem, Houston, TX 77005 USA
基金
美国国家科学基金会;
关键词
D O I
10.1016/S0009-2614(00)00417-6
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
Using our atomic orbital formulation of the electronic structure problem, contributions to the correlation energy are condensed over pairs of atomic centers. We show that the resulting pair energies can be used to understand how correlation energy is distributed throughout a molecule. These pair energies reflect the near-sightedness of the correlation energy while offering a simple way to represent and quantify intramolecular interactions. In particular, the dependence of these interactions with basis set is explored. We propose that strong or active interactions be treated using large basis sets while weak or inactive interactions are treated using a smaller basis set. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:213 / 218
页数:6
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