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CRYSCOR: a program for the post-Hartree–Fock treatment of periodic systems

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DOI to cite this document:
Pisani, C. ; Schütz, Martin ; Casassa, S. ; Usvyat, Denis ; Maschio, L. ; Lorenz, Marco ; Erba, A.
License: Allianz- bzw. Nationallizenz
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Date of publication of this fulltext: 02 Aug 2016 06:11


CRYSCOR is a periodic post-Hartree–Fock program based on local functions in direct space, i.e., Wannier functions and projected atomic orbitals. It uses atom centered Gaussians as basis functions. The Hartree–Fock reference, as well as symmetry information, is provided by the CRYSTAL program. CRYSCOR presently features an efficient and parallel implementation of periodic local second order ...


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