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Analytical Hartree-Fock gradients for periodic systems

K. Doll·V. R. Saunders·N. M. Harrison
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Abstract

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.

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K. Doll, V. R. Saunders, N. M. Harrison. 2000-11-16. Analytical Hartree-Fock gradients for periodic systems. https://arxiv.org/abs/cond-mat/0011285

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