TY - BOOK ID - 101056669 TI - Implementation and application of the explicitly correlated coupled-cluster method in Turbomole PY - 2009 SN - 1000011987 3866443927 PB - KIT Scientific Publishing DB - UniCat KW - coupled-cluster theory KW - explicit correlation KW - transition-state theory KW - CCSD UR - https://www.unicat.be/uniCat?func=search&query=sysid:101056669 AB - 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. ER -