Implementation of analytical Hartree-Fock gradients for periodic systems

被引：188

作者：

Doll, K ^{[1
]}

机构：

[1] Daresbury Lab, CLRC, Warrington WA4 4AD, Cheshire, England

[2] Tech Univ Carolo Wilhelmina Braunschweig, Inst Math Phys, D-38106 Braunschweig, Germany

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2001年 / 137卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0010-4655(01)00172-2

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We describe the implementation of analytical Hartree-Fock gradients for periodic systems in the code CRYSTAL, emphasizing the technical aspects of this task. The code is now capable of calculating analytical derivatives with respect to nuclear coordinates for systems periodic in 0, 1, 2 and 3 dimensions (i.e. molecules, polymers, slabs and solids). Both closed-shell restricted and unrestricted Hartree-Fock gradients have been implemented. A comparison with numerical derivatives shows that the forces are highly accurate. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：74 / 88

页数：15

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