Detailseite
Projekt
Spin-adaptierte Coupled-Cluster-Theorie für die Behandlung offenschaliger "Low-Spin"-Zustände
Antragsteller
Professor Dr. Jürgen Gauß
Fachliche Zuordnung
Theoretische Chemie: Elektronenstruktur, Dynamik, Simulation
Förderung
Förderung von 2003 bis 2006
Projektkennung
Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 5412605
To extend the applicability of coupled-cluster theory in quantum chemical (multi-reference) cases is proposed. The initial focus will be on open-shell singlet states (i.e. biradicals) requiring at least two reference determinants. A spin-adapted scheme is suggested based on the projection of Schrödinger and spin eigenvalue equations onto excited configuration functions. For chemical applications, a computer program will be developed that allows the efficient computation of molecular energies and properties.
DFG-Verfahren
Schwerpunktprogramme
