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

By K Doll, R Dovesi and R Orlando

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

Topics: Other Fields of Physics
Year: 2005
OAI identifier: oai:cds.cern.ch:916737
Provided by: CERN Document Server
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