Implementation of analytical Hartree-Fock gradients for periodic systems

Abstract

We describe the implementation of analytical Hartree-Fock gradients for periodic systems in the code CRYSTAL, emphasizing the technical aspects of this task. The code is now capable of calculating analytical derivatives with respect to nuclear coordinates for systems periodic in 0, 1, 2 and 3 dimensions (i.e. molecules, polymers, slabs and solids). Both… (More)

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