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

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dc.creatorDoll, K.
dc.creatorDovesi, R.
dc.creatorOrlando, R.
dc.date2004-02-27
dc.date.accessioned2026-07-07T02:56:41Z
dc.date.available2026-07-07T02:56:41Z
dc.descriptionAnalytical 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.
dc.descriptionto appear in Theoretical Chemistry Accounts
dc.identifierhttps://arxiv.org/abs/cond-mat/0402666
dc.identifierhttp://arxiv.org/abs/cond-mat/0402666
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/23421
dc.subjectMaterials Science
dc.titleAnalytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions
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