Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
Abstract:
In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF reference wave functions. The usefulness of the developed tool is illustrated with selected chemical applications.
| Zugehörige Institution(en) am KIT | Institut für Physikalische Chemie (IPC) |
| Publikationstyp | Hochschulschrift |
| Publikationsjahr | 2009 |
| Sprache | Englisch |
| Identifikator | ISBN: 978-3-86644-392-1 urn:nbn:de:0072-119877 KITopen-ID: 1000011987 |
| Verlag | Universitätsverlag Karlsruhe |
| Umfang | 102 S. |
| Art der Arbeit | Dissertation |
| Fakultät | Fakultät für Chemie und Biowissenschaften (CHEM-BIO) |
| Institut | Institut für Physikalische Chemie (IPC) |
| Prüfungsdaten | 06.07.2009 |
| Schlagwörter | explicit correlation, coupled-cluster theory, CCSD, transition-state theory |
| Referent/Betreuer | Klopper, W. |