Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions
Loading...
Date
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Description
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.
to appear in Theoretical Chemistry Accounts
to appear in Theoretical Chemistry Accounts