Go to content
UR Home

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

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.

[img]
Preview
License: Allianz- bzw. Nationallizenz
PDF - Published Version
Download (3MB)
Date of publication of this fulltext: 02 Aug 2016 06:11

at publisher (via DOI)


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 ...

plus


Export bibliographical data



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:
ValueType
10.1039/c2cp23927bDOI
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
Owner only: item control page

Downloads

Downloads per month over past year

  1. Homepage UR

University Library

Publication Server

Contact:

Publishing: oa@ur.de

Dissertations: dissertationen@ur.de

Research data: daten@ur.de

Contact persons