GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .2.

被引：293

作者：

HUZINAGA, S

SAKAI, Y

机构：

[1] Department of Chemistry, University of Alberta, Edmonton, Alta.

[2] General Education Department, Kyushu University, Fukuoka

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 50卷 / 03期

关键词：

D O I：

10.1063/1.1671200

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：

The use of a linear combination of Gaussian-type orbitals (CGTO), instead of an individual Gaussiantype orbital (GTO), as a unit of basis functions for large-scale molecular calculations, is discussed. A systematic construction of the CGTO basis functions is attempted and the results for the atoms from Li through Ar are reported.

引用

页码：1371 / &

共 6 条

[1] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
CLEMENTI, E
[J]. IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) : 2 - &
[2] DAVIS D, 1966, J COMPUT PHYS, V1, P223
[3] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &
[4] HUZINAGA S, 1967, PROGR THEORET PHYS S, V40, P52
[5] GAUSSIAN EXPANSIONS OF ATOMIC ORBITALS
OOHATA, K
TAKETA, H
HUZINAGA, S
[J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1966, 21 (11) : 2306 - &
[6] GAUSSIAN-EXPANSION METHODS FOR MOLECULAR INTEGRALS
TAKETA, H
HUZINAGA, S
OOHATA, K
[J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1966, 21 (11) : 2313 - &

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