Towards a spin-adapted coupled-cluster theory for high-spin open-shell states

被引：48

作者：

Heckert, M ^{[1
]}

Heun, O

Gauss, J

Szalay, PG

机构：

[1] Johannes Gutenberg Univ Mainz, Inst Chem Phys, D-55099 Mainz, Germany

[2] Eotvos Lorand Univ, Inst Chem, H-1518 Budapest, Hungary

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 12期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1063/1.2179070

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 spin-adapted coupled-cluster (SA-CC) scheme based on the additional consideration of spin constraints is proposed for the quantum chemical treatment of high-spin open-shell cases. Its computational feasibility is demonstrated via a pilot implementation within the singles and doubles approximation. Test calculations indicate that the suggested SA-CC scheme provides results of similar accuracy as the more traditional schemes without spin adaptation.

引用

页数：11

共 46 条

[1] Alternative Multi-reference State-specific Coupled Cluster Wave Functions [J].

Adamowicz, Ludwik ;

Malrieu, Jean-Paul ;

Ivanov, Vladimir V. .

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2002, 3 (05) :522-549

[2] COUPLED-CLUSTER METHOD FOR OPEN-SHELL SINGLET-STATES [J].

BALKOVA, A ;

BARTLETT, RJ .

CHEMICAL PHYSICS LETTERS, 1992, 193 (05) :364-372

[3] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM [J].

BARTLETT, RJ ;

PURVIS, GD .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :561-581

[4]

BARTLETT RJ, 1995, MODERN ELECT STRUCTU, P1047

[5] Spin-restricted coupled-cluster theory with triple excitations [J].

Berente, I ;

Szalay, PG ;

Gauss, J .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (17) :7872-7881

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[7] ELECTRONIC WAVEFUNCTIONS FOR ATOMS .3. PARTITION OF DEGENERATE SPACES AND GROUND STATE OF C [J].

BUNGE, A .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (01) :20-&

[8] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[9]

Gauss J, 1998, ENCY COMPUTATIONAL C, P615

[10] An exponential multireference wave-function Ansatz -: art. no. 084102 [J].

Hanrath, M .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (08)

← 1 2 3 4 5 →