Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions

被引：101

作者：

Doll, K

Dovesi, R

Orlando, R

机构：

[1] Tech Univ Braunschweig, Inst Math Phys, D-38106 Braunschweig, Germany

[2] Univ Turin, Dipartimento Chim IFM, I-10125 Turin, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2004年 / 112卷 / 5-6期

关键词：

Hartree-Fock; gradient; cell parameter; CRYSTAL;

D O I：

10.1007/s00214-004-0595-y

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：

Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian-type orbitals, and the summation of the Coulomb energy is performed with the Ewald method. It is shown that a high accuracy of the cell gradient can be achieved.

引用

页码：394 / 402

页数：9

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