Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions

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dc.creatorDoll, K.
dc.creatorDovesi, R.
dc.creatorOrlando, R.
dc.date2005-12-19
dc.date.accessioned2026-07-07T06:56:16Z
dc.date.available2026-07-07T06:56:16Z
dc.descriptionAnalytical 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.
dc.descriptionto appear in Theor Chem Acc
dc.identifierhttps://arxiv.org/abs/physics/0512172
dc.identifierhttp://arxiv.org/abs/physics/0512172
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/106575
dc.subjectComputational Physics
dc.subjectChemical Physics
dc.titleAnalytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions
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