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The multiconfiguration time-dependent Hartree-Fock method for quantum chemical calculations

  • We apply the multiconfiguration time-dependent Hartree-Fock method to electronic structure calculations and show that quantum chemical information can be obtained with this explicitly time-dependent approach. Different equations of motion are discussed, as well as the numerical cost. The two-electron integrals are calculated using a natural potential expansion, of which we describe the convergence behavior in detail

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Author:Mathias Nest, Tillmann Klamroth, Peter SaalfrankORCiDGND
Document Type:Article
Year of first Publication:2005
Year of Completion:2005
Release Date:2017/03/24
Source:Journal of Chemical Physics. - ISSN 0021-9606. - 122 (2005), 12, S. 7
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert