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

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.

to appear in Theor Chem Acc