Pisani, C., Schütz, Martin, Casassa, S., Usvyat, Denis, Maschio, L., Lorenz, Marco and Erba, A. (2012) CRYSCOR: a program for the post-Hartree–Fock treatment of periodic systems. Physical Chemistry, Chemical Physics (14), pp. 7615-7628.
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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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| Item type: | Article | ||||
|---|---|---|---|---|---|
| Date: | 2012 | ||||
| Institutions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick | ||||
| Identification Number: |
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| Dewey Decimal Classification: | 500 Science > 540 Chemistry & allied sciences | ||||
| Status: | Published | ||||
| Refereed: | Yes, this version has been refereed | ||||
| Created at the University of Regensburg: | Yes | ||||
| Item ID: | 34192 |
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