CORRECTION FOR BASIS SUPERPOSITION ERROR IN CORRELATED WAVEFUNCTIONS

被引：31

作者：

PRICE, SL

STONE, AJ

机构：

[1] University Chemical Laboratory, Cambridge

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 65卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)80141-4

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 basis superposition error in ab initio calculations of intermolecular energies including configuration interaction can be avoided using reference calculations, half the size normally required, corrected by a simple formula. Tests on H2 H2 show that this is extremely accurate. © 1979.

引用

页码：127 / 131

页数：5

共 14 条

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