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 |
|---|---|
| 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 |
