THE EFFECTS OF BASIS SET SELECTION ON THE VIBRATIONAL TRANSITION FREQUENCIES OBTAINED FROM SCF AND CORRELATED WAVE-FUNCTIONS FOR AN UNCOMPLICATED MOLECULE, LIH

被引：25

作者：

LIU, SY

DASKALAKIS, MF

DYKSTRA, CE

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1986年 / 85卷 / 10期

关键词：

D O I：

10.1063/1.451549

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：

引用

页码：5877 / 5881

页数：5

共 36 条

[1] APPLICATION OF AN APPROXIMATE DOUBLE SUBSTITUTION COUPLED CLUSTER (ACCD) METHOD TO THE POTENTIAL CURVES OF CO AND NEHE - HIGHER-ORDER CORRELATION-EFFECTS IN CHEMICALLY AND WEAKLY BONDED MOLECULES [J].

BACHRACH, SM ;

CHILES, RA ;

DYKSTRA, CE .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (05) :2270-2275

[2] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].

BARTLETT, RJ .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401

[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] MOLECULAR APPLICATIONS OF COUPLED CLUSTER AND MANY-BODY PERTURBATION-METHODS [J].

BARTLETT, RJ ;

PURVIS, GD .

PHYSICA SCRIPTA, 1980, 21 (3-4) :255-265

[5]

BARTLETT RJ, 1984, ADV THEORIES COMPUTA

[6] AN EFFICIENT AND ACCURATE APPROXIMATION TO DOUBLE SUBSTITUTION COUPLED CLUSTER WAVEFUNCTIONS [J].

CHILES, RA ;

DYKSTRA, CE .

CHEMICAL PHYSICS LETTERS, 1981, 80 (01) :69-72

[7] AN ELECTRON PAIR OPERATOR APPROACH TO COUPLED CLUSTER WAVE-FUNCTIONS - APPLICATION TO HE-2, BE-2, AND MG-2 AND COMPARISON WITH CEPA METHODS [J].

CHILES, RA ;

DYKSTRA, CE .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (08) :4544-4556

[8]

Cizek J., 1971, International Journal of Quantum Chemistry, V5, P359, DOI 10.1002/qua.560050402

[9]

CIZEK J, 1966, J CHEM PHYS, V45, P4256

[10] COUPLED CLUSTER APPROACH [J].

CIZEK, J ;

PALDUS, J .

PHYSICA SCRIPTA, 1980, 21 (3-4) :251-254

← 1 2 3 4 →