Rafal A. Bachorz, "Implementation and application of the explicitly correlated coupled-cluster method in Turbomole"
English | 2009 | ISBN: 3866443927 | PDF | 110 pages | 9,1 MB
English | 2009 | ISBN: 3866443927 | PDF | 110 pages | 9,1 MB
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.