A BSSE-FREE SCF ALGORITHM FOR INTERMOLECULAR INTERACTIONS .2. SAMPLE CALCULATIONS ON HYDROGEN-BONDED COMPLEXES

被引：41

作者：

VIBOK, A

MAYER, I

机构：

[1] HUNGARIAN ACAD SCI,CENT RES INST CHEM,POB 17,H-1525 BUDAPEST,HUNGARY

[2] LAJOS KOSSUTH UNIV,INST THEORET PHYS,H-4010 DEBRECEN,HUNGARY

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 43卷 / 06期

关键词：

D O I：

10.1002/qua.560430607

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 usefulness and reliability of the recent BSSE-free SCF algorithm based on the "chemical Hamiltonian approach" (CHA/F) is demonstrated by calculating potential curves for several hydrogen-bonded complexes with 4-31G, 6-31G, and 6-31G** basis sets. It is concluded that the CHA/F scheme gives results that are numerically close to those of the Boys-Bernardi a posteriori correction scheme but are free from the "overcompensation" characteristic of the latter at smaller distances and given basis sets.

引用

页码：801 / 811

页数：11