Modification of Guest and Saunders open shell SCF equations to exclude BSSE from molecular interaction calculations

被引：14

作者：

Famulari, A ^{[1
]}

Gianinetti, E ^{[1
]}

Raimondi, M ^{[1
]}

Sironi, M ^{[1
]}

Vandoni, I ^{[1
]}

机构：

[1] Univ Milan, Dipartimento Chim Fis & Elettrochim, Ctr CNR, CSRSRC, I-20133 Milan, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1998年 / 99卷 / 06期

关键词：

basis set superposition error; intermolecular interactions; restricted open shell Hartree-Fock; self-consistent field for molecular interactions;

D O I：

10.1007/s002140050348

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 self-consistent field (SCF) for molecular-interactions algorithm, particularly devised to compute intermolecular interactions, is extended to the case in which one of the two interacting fragments is an open shell system. The method excludes the basis set superposition error in an a priori fashion. To preserve the simplicity of the standard SCF procedure, Guest and Saunders equations concerning the open shell fragment are modified at the cost of a negligible complication with respect to the usual algorithm.

引用

页码：358 / 365

页数：8

共 28 条

[1] HARTREE-FOCK STUDIES OF HELIUM SURFACE INTERACTION POTENTIALS [J].