Implementation and application of the explicitly correlated coupled-cluster method in Turbomole

• Hoofdauteur: Bachorz, Rafal A. (auth)
• Formaat: Elektronisch Hoofdstuk
• Taal: Engels
• Gepubliceerd in: KIT Scientific Publishing 2009
• Onderwerpen: Chemistry; coupled-cluster theory; explicit correlation; transition-state theory; CCSD
• Online toegang: DOAB: download the publication; DOAB: description of the publication

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 referenc...