SELF-CONSISTENT, NONORTHOGONAL GROUP-FUNCTION APPROXIMATION FOR POLYATOMIC SYSTEMS .1. CLOSED SHELLS

被引：69

作者：

MEHLER, EL ^{[1
]}

机构：

[1] UNIV BASEL,BIOCTR,CH-4056 BASEL,SWITZERLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1977年 / 67卷 / 06期

关键词：

D O I：

10.1063/1.435187

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：2728 / 2739

页数：12

共 57 条

[21] THEORY OF SEPARABILITY OF MANY-ELECTRON SYSTEMS [J].

HUZINAGA, S ;

CANTU, AA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (12) :5543-&

[22] APPROXIMATE ATOMIC WAVEFUNCTIONS [J].

HUZINAGA, S ;

MCWILLIAMS, D ;

DOMSKY, B .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (05) :2283-+

[23] GENERAL THEORY OF EXTENDED METHOD OF CALCULATION OF ATOMIC STRUCTURES [J].

JUCYS, AP ;

ZVIRBLIS, PS ;

NASLENAS, EP .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1972, 6 (03) :465-&

[24] GENERAL SCHEME OF USING NON-ORTHOGONAL RADIAL ORBITALS IN A COMPLEX ELECTRONIC CONFIGURATION OF ATOM [J].

JUCYS, AP ;

GRUDZINSKAS, JJ .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1972, 6 (03) :455-+

[25] ABINITIO EFFECTIVE CORE POTENTIALS - REDUCTION OF ALL-ELECTRON MOLECULAR-STRUCTURE CALCULATIONS TO CALCULATIONS INVOLVING ONLY VALENCE-ELECTRONS [J].

KAHN, LR ;

BAYBUTT, P ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) :3826-3853

[26]

KASHIWAGI H, 1973, INT J QUANTUM CHEM, V7, P515

[27] VALENCE-ELECTRON-ONLY CALCULATIONS OF ELECTRONIC-STRUCTURE [J].

KLEINER, M ;

MCWEENY, R .

CHEMICAL PHYSICS LETTERS, 1973, 19 (04) :476-479

[28] SELF-CONSISTENT GROUP CALCULATIONS ON POLYATOMIC MOLECULES .I. BASIC THEORY WITH AN APPLICATION TO METHANE [J].

KLESSING.M ;

MCWEENY, R .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (10) :3343-&

[29] APPROXIMATION TO METHOD OF LOCAL ORBITALS [J].

KUNZ, AB .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1973, 6 (04) :L47-L50

[30] DIRECT DETERMINATION OF NATURAL ORBITALS + NATURAL EXPANSION COEFFICIENTS OF MANY-ELECTRON WAVEFUNCTIONS .1. NATURAL ORBITALS IN GEMINAL PRODUCT APPROXIMATION [J].

KUTZELNIGG, W .

JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (12) :3640-&

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