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.

引用

页码：359 / 367

页数：9

共 38 条

[31] THE OPTIMIZATION OF MOLECULAR-ORBITALS FOR COUPLED CLUSTER WAVE-FUNCTIONS
SCUSERIA, GE
SCHAEFER, HF
[J]. CHEMICAL PHYSICS LETTERS, 1987, 142 (05) : 354 - 358
[32] Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals:: Application to symmetry breaking in O4+
Sherrill, CD
Krylov, AI
Byrd, EFC
Head-Gordon, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (11) : 4171 - 4181
[33] THE EQUATION OF MOTION COUPLED-CLUSTER METHOD - A SYSTEMATIC BIORTHOGONAL APPROACH TO MOLECULAR-EXCITATION ENERGIES, TRANSITION-PROBABILITIES, AND EXCITED-STATE PROPERTIES
STANTON, JF
BARTLETT, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (09) : 7029 - 7039
[34] Stanton JF, 1996, THEOR CHIM ACTA, V93, P303
[35] Why CCSD(T) works: a different perspective
Stanton, JF
[J]. CHEMICAL PHYSICS LETTERS, 1997, 281 (1-3) : 130 - 134
[36] ALTERNATIVE ANSATZ IN SINGLE REFERENCE COUPLED-CLUSTER THEORY .3. A CRITICAL ANALYSIS OF DIFFERENT METHODS
SZALAY, PG
NOOIJEN, M
BARTLETT, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (01) : 281 - 298
[37] The quadratic coupled cluster doubles model
Van Voorhis, T
Head-Gordon, M
[J]. CHEMICAL PHYSICS LETTERS, 2000, 330 (5-6) : 585 - 594
[38] Benchmark variational coupled cluster doubles results
Van Voorhis, T
Head-Gordon, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (20) : 8873 - 8879

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