Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions

Details Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions

2004-02-27

arxiv.org/abs/cond-mat/0402666v1

Physics

Condensed Matter

Materials Science

to appear in Theoretical Chemistry Accounts

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
three-dimensional periodicity. The code is based on Gaussian type orbitals, and
the summation of the Coulomb energy is performed with the Ewald method. It is
shown that a high accuracy of the cell gradient can be achieved.

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