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

URN to cite this document:
urn:nbn:de:bvb:355-epub-341923
DOI to cite this document:
10.5283/epub.34192
Pisani, C. ; Schütz, Martin ; Casassa, S. ; Usvyat, Denis ; Maschio, L. ; Lorenz, Marco ; Erba, A.
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Date of publication of this fulltext: 02 Aug 2016 06:11



Abstract

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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