A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations

被引：75
|
作者：
Gwaltney, SR
Byrd, EFC
Van Voorhis, T
Head-Gordon, M [1 ]
机构：
[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
[2] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 353卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(02)00020-9
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：
A perturbative correction to the quadratic coupled-cluster doubles (QCCD) method is proposed. This correction, QCCD(2), is based on modifying the existing second-order correction to optimized-orbital coupled-cluster doubles to avoid double-counting contributions from quadruple excitations. Comparisons against full configuration interaction calculations are presented for the equilibrium bond distance and harmonic vibrational frequency of the nitrogen molecule and for the dissociation of the nitrogen and water molecules in the cc-pVDZ basis set. (C) 2002 Published by Elsevier Science B.V.
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页码：359 / 367
页数：9
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