COUPLED-CLUSTER METHOD FOR OPEN-SHELL SINGLET-STATES

被引：97

作者：

BALKOVA, A

BARTLETT, RJ

机构：

[1] UNIV FLORIDA, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA

[2] SLOVAK UNIV TECHNOL BRATISLAVA, FAC CHEM TECHNOL, DEPT ORGAN CHEM, CS-81237 BRATISLAVA, CZECHOSLOVAKIA

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 193卷 / 05期

关键词：

D O I：

10.1016/0009-2614(92)85644-P

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：

Open-shell singlet states of molecules must be described by two (spin-orbital) determinants, hence they cannot be calculated with standard single-reference correlated methods. We show that this problem can be solved using elements of the Hilbert space multi-reference coupled-cluster theory. Explicit algebraic equations are introduced and their application is illustrated by studying several excited states of ozone, ketene and diazomethane. Comparison with Fock space multi-reference coupled-cluster solutions is presented.

引用

收藏

页码：364 / 372

页数：9

相关论文

共 50 条

[31] METASTABLE INTERMEDIATE IN THE FORMATION OF OZONE BY RECOMBINATION [J].

LOCKER, JR ;

JOENS, JA ;

BAIR, EJ .

JOURNAL OF PHOTOCHEMISTRY, 1987, 36 (03) :235-245

[32] ISOMERS AND EXCITATION-ENERGIES OF C-4 [J].

MAGERS, DH ;

HARRISON, RJ ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (06) :3284-3290

[33] TRANSFORMATION OF THE HAMILTONIAN IN EXCITATION-ENERGY CALCULATIONS - COMPARISON BETWEEN FOCK-SPACE MULTIREFERENCE COUPLED-CLUSTER AND EQUATION-OF-MOTION COUPLED-CLUSTER METHODS [J].

MEISSNER, L ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (10) :6670-6676

[34] A GENERAL MODEL-SPACE COUPLED-CLUSTER METHOD USING A HILBERT-SPACE APPROACH [J].

MEISSNER, L ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :561-567

[35] A MULTIREFERENCE COUPLED-CLUSTER METHOD FOR SPECIAL CLASSES OF INCOMPLETE MODEL SPACES [J].

MEISSNER, L ;

KUCHARSKI, SA ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (10) :6187-6194

[36]

MUKHERJEE D, 1989, ADV QUANTUM CHEM, V20, P291

[37]

PALDUS J, 1983, NEW HORIZONS QUANTUM

[38] COUPLED CLUSTER APPROACHES WITH AN APPROXIMATE ACCOUNT OF TRIEXCITATIONS AND THE OPTIMIZED INNER PROJECTION TECHNIQUE .I. GENERAL ORTHOGONALLY SPIN-ADAPTED FORMALISM [J].

PIECUCH, P ;

PALDUS, J .

THEORETICA CHIMICA ACTA, 1990, 78 (02) :65-128

[39] ELECTRON CORRELATION THEORIES AND THEIR APPLICATION TO STUDY OF SIMPLE REACTION POTENTIAL SURFACES [J].

POPLE, JA ;

KRISHNAN, R ;

SCHLEGEL, HB ;

BINKLEY, JS .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :545-560

[40] THE ABSORPTION SPECTRUM OF KETEN IN THE FAR ULTRA-VIOLET [J].

PRICE, WC ;

TEEGAN, JP ;

WALSH, AD .

JOURNAL OF THE CHEMICAL SOCIETY, 1951, (APR) :920-926

← 1 2 3 4 5 →