Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions
Computational Physics
2007-05-23 v1 Chemical Physics
Abstract
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are used to express the wavefunction. Examples demonstrate that the gradients have a good accuracy.
Keywords
Cite
@article{arxiv.physics/0512172,
title = {Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions},
author = {K. Doll and R. Dovesi and R. Orlando},
journal= {arXiv preprint arXiv:physics/0512172},
year = {2007}
}
Comments
to appear in Theor Chem Acc