HILBERT-SPACE MULTIREFERENCE COUPLED-CLUSTER METHODS .1. THE SINGLE AND DOUBLE EXCITATION MODEL

被引：134

作者：

KUCHARSKI, SA ^{[1
]}

BARTLETT, RJ ^{[1
]}

机构：

[1] SILESIAN UNIV, DEPT CHEM, PL-40007 KATOWICE, POLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 11期

关键词：

D O I：

10.1063/1.461301

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：

Employing a Hilbert space ansatz the multireference, coupled-cluster single and double (MRCCSD) excitation equations are derived and presented in a transparent diagrammatic form for a complete active multireference space. All possible excitation levels are considered to be in the complete active space through hextuples, for which the MRCCSD equations are shown to be complete. The equations apply for open- and closed-shell cases.

引用

收藏

页码：8227 / 8238

页数：12

相关论文

共 66 条

[51] CORRELATION PROBLEMS IN ATOMIC AND MOLECULAR SYSTEMS .4. EXTENDED COUPLED-PAIR MANY-ELECTRON THEORY AND ITS APPLICATION TO BH3 MOLECULE [J].

PALDUS, J ;

SHAVITT, I ;

CIZEK, J .

PHYSICAL REVIEW A, 1972, 5 (01) :50-&

[52]

PALDUS J, 1983, NEW HORIZONS QUANTUM

[53]

PALDUS J, 1989, LECTURE NOTES CHEM, V52, P151

[54] A FULL COUPLED-CLUSTER SINGLES AND DOUBLES MODEL - THE INCLUSION OF DISCONNECTED TRIPLES [J].

PURVIS, GD ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (04) :1910-1918

[55] MULTIREFERENCE COUPLED-CLUSTER METHOD - IONIZATION-POTENTIALS AND EXCITATION-ENERGIES FOR KETENE AND DIAZOMETHANE [J].

RITTBY, M ;

PAL, S ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (06) :3214-3220

[56] ANALYTIC ENERGY DERIVATIVES IN MANY-BODY METHODS .1. 1ST DERIVATIVES [J].

SALTER, EA ;

TRUCKS, GW ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (03) :1752-1766

[57] ANALYTIC ENERGY DERIVATIVES IN MANY-BODY METHODS .2. 2ND DERIVATIVES [J].

SALTER, EA ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (03) :1767-1773

[58]

SCHEINER A, 1907, INT J QUANTUM CHEM, V21, P495

[59] ANALYTIC EVALUATION OF ENERGY GRADIENTS FOR THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) WAVE-FUNCTION - THEORY AND APPLICATION [J].

SCHEINER, AC ;

SCUSERIA, GE ;

RICE, JE ;

LEE, TJ ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (09) :5361-5373

[60] EFFECTIVE INTERACTION IN NUCLEI AND ITS PERTURBATION EXPANSION - ALGEBRAIC APPROACH [J].

SCHUCAN, TH ;

WEIDENMULLER, HA .

ANNALS OF PHYSICS, 1972, 73 (01) :108-+

← 1 2 3 4 5 6 7 →