SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY

被引：1371
作者：
DUNLAP, BI
CONNOLLY, JWD
SABIN, JR
机构：
[1] NATL SCI FDN,DIV MAT RES,WASHINGTON,DC 20550
[2] UNIV FLORIDA,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
来源：
JOURNAL OF CHEMICAL PHYSICS | 1979年 / 71卷 / 08期
关键词：
D O I：
10.1063/1.438728
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：
An approximate Xα functional is proposed from which the charge density fitting equations follow variationally. LCAO Xα calculations on atomic nickel and diatomic hydrogen show the method independent of the fitting (auxiliary) bases to within 0.02 eV. Variational properties associated with both orbital and auxiliary basis set incompleteness are used to approach within 0.2 eV the Xα total energy limit for the nitrogen molecule. © 1979 American Institute of Physics.
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页码：3396 / 3402
页数：7
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