Implementation of analytical Hartree–Fock gradients for periodic systems
نویسندگان
چکیده
منابع مشابه
Implementation of analytical Hartree-Fock gradients for periodic systems
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 ...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2001
ISSN: 0010-4655
DOI: 10.1016/s0010-4655(01)00172-2