Analytical Hartree-Fock gradients for periodic systems

Simple item page
dc.creatorDoll, K.
dc.creatorSaunders, V. R.
dc.creatorHarrison, N. M.
dc.date2000-11-16
dc.date.accessioned2026-07-07T02:39:22Z
dc.date.available2026-07-07T02:39:22Z
dc.descriptionWe present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for systems periodic in 0,1,2 or 3 dimensions.
dc.descriptionaccepted by International Journal of Quantum Chemistry
dc.identifierhttps://arxiv.org/abs/cond-mat/0011285
dc.identifierhttp://arxiv.org/abs/cond-mat/0011285
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/17033
dc.subjectMaterials Science
dc.titleAnalytical Hartree-Fock gradients for periodic systems
dc.typetext

Files

Collections

arXiv