A NUMERICALLY STABLE ORBITAL CONNECTION FOR THE CALCULATION OF ANALYTICAL HESSIANS USING PERTURBATION-DEPENDENT BASIS-SETS

被引：24

作者：

RUUD, K

HELGAKER, T

OLSEN, J

JORGENSEN, P

BAK, KL

机构：

[1] LUND UNIV, CTR CHEM, S-22100 LUND, SWEDEN

[2] AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK

[3] UNIV COPENHAGEN, HC ORSTED INST, DEPT CHEM PHYS, DK-2100 COPENHAGEN O, DENMARK

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 235卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(95)00092-I

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：

It is demonstrated that calculations of second-order molecular properties using perturbation-dependent basis sets are most efficiently carried out using the natural connection.

引用

页码：47 / 52

页数：6

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