ORBITAL-INVARIANT FORMULATION AND 2ND-ORDER GRADIENT EVALUATION IN MOLLER-PLESSET PERTURBATION-THEORY

被引：503

作者：

PULAY, P

SAEBO, S

机构：

来源：

THEORETICA CHIMICA ACTA | 1986年 / 69卷 / 5-6期

关键词：

D O I：

10.1007/BF00526697

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：357 / 368

页数：12

共 47 条

[1]

ADAMOWICZ L, 1984, INT J QUANTUM CHEM, P245

[2] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].

AHLRICHS, R ;

LISCHKA, H ;

STAEMMLER, V ;

KUTZELNIGG, W .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234

[3] MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS [J].

AHLRICHS, R .

COMPUTER PHYSICS COMMUNICATIONS, 1979, 17 (1-2) :31-45

[4] MODIFIED HAMILTONIANS FOR LOCALIZED ORBITALS AND FOR REMOVAL OF DEGENERACIES [J].

AMOS, AT ;

MUSHER, JI .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (06) :2380-&

[5] MOLECULAR HYPERPOLARIZABILITIES .1. THEORETICAL CALCULATIONS INCLUDING CORRELATION [J].

BARTLETT, RJ ;

PURVIS, GD .

PHYSICAL REVIEW A, 1979, 20 (04) :1313-1322

[6] 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

[7] COMPARISON OF HIGH-ORDER MANY-BODY PERTURBATION-THEORY AND CONFIGURATION INTERACTION FOR H2O [J].

BARTLETT, RJ ;

SHAVITT, I .

CHEMICAL PHYSICS LETTERS, 1977, 50 (02) :190-198

[8]

BARTLETT RJ, 1975, J CHEM PHYS, V62, P325

[9]

Boys S. F., 1968, QUANTUM THEORY ATOMS, P253

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

CHILES, RA ;

DYKSTRA, CE .

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

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