Implementation of analytical Hartree-Fock gradients for periodic systems

Details Implementation of analytical Hartree-Fock gradients for periodic systems Implementation of analytical Hartree-Fock gradients for periodic systems

2001-02-16

arxiv.org/abs/physics/0102049v1

Physics

Computational Physics

accepted by Comp. Phys. Comm

Scientific paper

10.1016/S0010-4655(01)00172-2

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 closed-shell restricted and unrestricted Hartree-Fock gradients have been implemented. A comparison with numerical derivatives shows that the forces are highly accurate.

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