CHARGE-CONSERVING INTEGRAL APPROXIMATIONS FOR AB-INITIO QUANTUM CHEMISTRY

被引：44

作者：

WILHITE, DL ^{[1
]}

EUWEMA, RN ^{[1
]}

机构：

[1] WRIGHT PATTERSON AFB,DAYTON,OH 45433

来源：

CHEMICAL PHYSICS LETTERS | 1973年 / 20卷 / 06期

关键词：

D O I：

10.1016/0009-2614(73)80513-5

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：610 / 614

页数：5

共 8 条

[1] COMPUTATION OF LARGE MOLECULES WITH HARTREE-FOCK MODEL [J].

CLEMENTI, E .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1972, 69 (10) :2942-&

[2] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[3] GENERAL CRYSTALLINE HARTREE-FOCK FORMALISM - DIAMOND RESULTS [J].

EUWEMA, RN ;

WILHITE, DL ;

SURRATT, GT .

PHYSICAL REVIEW B, 1973, 7 (02) :818-831

[4] ORIGIN OF ROTATIONAL BARRIERS .I. MANY-ELECTRON MOLECULAR ORBITAL WAVEFUNCTIONS FOR ETHANE METHYL ALCOHOL AND HYDROGEN PEROXIDE [J].

FINK, WH ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2261-&

[5] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[6] SELF-CONSISTENT FIELD STUDIES OF GLYCINE AND GLYCYLGLYCINE - SIMPLEST EXAMPLE OF A PEPTIDE BOND [J].

RYAN, JA ;

WHITTEN, JL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (07) :2396-&

[7] GAUSSIAN EXPANSION OF HYDROGEN-ATOM WAVEFUNCTIONS [J].

WHITTEN, JL .

JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (02) :349-&

[8] GAUSSIAN LOBE FUNCTION EXPANSIONS OF HARTREE-FOCK SOLUTIONS FOR FIRST-ROW ATOMS AND ETHYLENE [J].

WHITTEN, JL .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) :359-&

← 1 →