Analytical Hartree-Fock gradients for periodic systems

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We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for systems periodic in 0,1,2 or 3 dimensions.
accepted by International Journal of Quantum Chemistry

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/17033

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0011285
 http://arxiv.org/abs/cond-mat/0011285

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arXiv