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cond-mat.mtrl-sci2004★ 1 cited
Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions
K. Doll, R. Dovesi, R. Orlando
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.…
cond-mat.mtrl-sci2000
Analytical Hartree-Fock gradients for periodic systems
K. Doll, V. R. Saunders, N. M. Harrison
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…