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

K. Doll·R. Dovesi·R. Orlando
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Abstract

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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K. Doll, R. Dovesi, R. Orlando. 2004-02-27. Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions. https://arxiv.org/abs/cond-mat/0402666

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