Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
Bachorz, Rafal A.
Implementation and application of the explicitly correlated coupled-cluster method in Turbomole - KIT Scientific Publishing 2009 - 1 electronic resource (102 p. p.)
Open Access
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.
Creative Commons
English
KSP/1000011987 9783866443921
10.5445/KSP/1000011987 doi
coupled-cluster theory explicit correlation transition-state theory CCSD
Implementation and application of the explicitly correlated coupled-cluster method in Turbomole - KIT Scientific Publishing 2009 - 1 electronic resource (102 p. p.)
Open Access
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.
Creative Commons
English
KSP/1000011987 9783866443921
10.5445/KSP/1000011987 doi
coupled-cluster theory explicit correlation transition-state theory CCSD