FULLY OPTIMIZED CONTRACTED GAUSSIAN-BASIS SETS FOR ATOMS LI TO KR

被引：8693

作者：

SCHAFER, A

HORN, H

AHLRICHS, R

机构：

[1] Institut für Physikalische Chemie und Elektrochemie, Lehrstuhl für Theoretische Chemie, Universität Karlsruhe, 7500 Karlsruhe

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 04期

关键词：

D O I：

10.1063/1.463096

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：

Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect to all basis set parameters, i.e., orbital exponents and contraction coefficients.

引用

页码：2571 / 2577

页数：7

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