Analytical Hartree-Fock gradients for periodic systems

Details Analytical Hartree-Fock gradients for periodic systems Analytical Hartree-Fock gradients for periodic systems

2000-11-16

arxiv.org/abs/cond-mat/0011285v1

Physics

Condensed Matter

Materials Science

accepted by International Journal of Quantum Chemistry

Scientific paper

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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