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

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

2005-12-19

arxiv.org/abs/physics/0512172v1

Physics

Computational Physics

to appear in Theor Chem Acc

Scientific paper

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.

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