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Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two 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 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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K. Doll, R. Dovesi, R. Orlando. 2005-12-19. Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions. https://arxiv.org/abs/physics/0512172

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