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
Author details: | Mathias NestGND, Tillmann KlamrothORCiDGND, Peter SaalfrankORCiDGND |
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ISSN: | 0021-9606 |
Publication type: | Article |
Language: | English |
Year of first publication: | 2005 |
Publication year: | 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 |