Analytic gradient for the relativistic elimination of small components (RESCs) approach

被引：46

作者：

Fedorov, DG ^{[1
]}

Nakajima, T ^{[1
]}

Hirao, K ^{[1
]}

机构：

[1] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1138656, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 335卷 / 3-4期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/S0009-2614(01)00023-9

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 analytic gradient technique for the relativistic elimination of small components (RESCs) approach has been successfully derived and implemented. An internal uncontraction scheme has been added to both energy and gradient, thus improving the resolution of the identity quality. The gradient technique is a full analytic derivative of the energy expression, including the resolution of the identity. A comparison to other similar relativistic methods has been performed on the following molecules: W(CO)(6), Os(CO)(5), Pt(CO)(4) and good agreement to other methods is achieved, within the limitations of the basis set and electron correlation level (MP2). (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：183 / 187

页数：5

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