Analytical Hartree–Fock gradients with respect to the cell parameter for systems periodic in three dimensions |
| |
| Authors: | K. Doll R. Dovesi R. Orlando |
| |
| Affiliation: | (1) Institut für Mathematische Physik, TU Braunschweig, Mendelssohnstrasse 3, 38106 Braunschweig, Germany;(2) Dipartimento di Chimica IFM, Università di Torino, Via Giuria 5, 10125 Turin, Italy |
| |
| Abstract: | 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. |
| |
| Keywords: | Hartree-Fock gradient cell parameter CRYSTAL |
| 本文献已被 SpringerLink 等数据库收录！ |
|
