MOLECULAR-PROPERTIES AND BASIS SET QUALITY - AN APPROACH BASED ON INFORMATION-THEORY

被引：55

作者：

MAROULIS, G

SANA, M

LEROY, G

机构：

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1981年 / 19卷 / 01期

关键词：

D O I：

10.1002/qua.560190106

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：43 / 60

页数：18

共 22 条

[1]

BRILLOUIN L, 1956, SCI INFORMATION THEO

[2] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH [J].

CADE, PE ;

HUO, WM .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) :614-&

[3]

CARNAP A, 1953, BRIT J PHILOS SOC, V4, P147

[4]

DEFERIET JK, 1970, C INT CNRS, P191

[5] 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-+

[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .4. REPRESENTATION OF POLARIZATION FUNCTIONS FOR FIRST ROW ATOMS AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) :3958-&

[8] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[9] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .4. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ORBITALS - EXTENSION TO SECOND-ROW MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (05) :2769-+

[10]

Herzberg G., 1950, ELECT SPECTRA ELECT

← 1 2 3 →