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

[1] EXTENDED COUPLED-CLUSTER METHOD .1. GENERALIZED COHERENT BOSONIZATION AS A MAPPING OF QUANTUM-THEORY INTO CLASSICAL HAMILTONIAN-MECHANICS
ARPONEN, JS
BISHOP, RF
PAJANNE, E
[J]. PHYSICAL REVIEW A, 1987, 36 (06): : 2519 - 2538
[2] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM
BARTLETT, RJ
PURVIS, GD
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) : 561 - 581
[3] CIZEK J, 1966, J CHEM PHYS, V45, P4256
[4] Crawford TD, 1998, INT J QUANTUM CHEM, V70, P601, DOI 10.1002/(SICI)1097-461X(1998)70:4/5<601::AID-QUA6>3.0.CO
[5] 2-Z
[6] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) : 1007 - 1023
[7] COUPLED-CLUSTER OPEN-SHELL ANALYTIC GRADIENTS - IMPLEMENTATION OF THE DIRECT-PRODUCT DECOMPOSITION APPROACH IN ENERGY GRADIENT CALCULATIONS
GAUSS, J
STANTON, JF
BARTLETT, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (04) : 2623 - 2638
[8] Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model
Gwaltney, SR
Sherrill, CD
Head-Gordon, M
Krylov, AI
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (09) : 3548 - 3560
[9] A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian
Gwaltney, SR
Head-Gordon, M
[J]. CHEMICAL PHYSICS LETTERS, 2000, 323 (1-2) : 21 - 28
[10] Simplified methods for equation-of-motion coupled-cluster excited state calculations
Gwaltney, SR
Nooijen, M
Bartlett, RJ
[J]. CHEMICAL PHYSICS LETTERS, 1996, 248 (3-4) : 189 - 198

← 1 2 3 4 →