01588nam 2200373z- 450 9910346720003321202102111000011987(CKB)4920000000094501(oapen)https://directory.doabooks.org/handle/20.500.12854/50034(oapen)doab50034(EXLCZ)99492000000009450120202102d2009 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierImplementation and application of the explicitly correlated coupled-cluster method in TurbomoleKIT Scientific Publishing20091 online resource (102 p. p.)3-86644-392-7 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.ChemistrybicsscCCSDcoupled-cluster theoryexplicit correlationtransition-state theoryChemistryBachorz Rafal Aauth1328715BOOK9910346720003321Implementation and application of the explicitly correlated coupled-cluster method in Turbomole3038862UNINA