9783866443921 - implementation and application of the explicitly correlated coupled-cluster method in turbomole: dissertationsschrift von bachorz, rafal a. (2 Ergebnisse)

8° Paperback. Zustand: Sehr gut. 102 S. 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 ROH…