LEADER 01588nam  2200373z- 450 
001 9910346720003321
005 20210211
010   $a1000011987
035   $a(CKB)4920000000094501
035   $a(oapen)https://directory.doabooks.org/handle/20.500.12854/50034
035   $a(oapen)doab50034
035   $a(EXLCZ)994920000000094501
100   $a20202102d2009      |y         0
101 0 $aeng
135   $aurmn|---annan
181   $ctxt$2rdacontent
182   $cc$2rdamedia
183   $acr$2rdacarrier
200 00$aImplementation and application of the explicitly correlated coupled-cluster method in Turbomole
210   $cKIT Scientific Publishing$d2009
215   $a1 online resource (102 p. p.)
311 08$a3-86644-392-7 
330   $aIn 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.
606   $aChemistry$2bicssc
610   $aCCSD
610   $acoupled-cluster theory
610   $aexplicit correlation
610   $atransition-state theory
615  7$aChemistry
700   $aBachorz$b Rafal A$4auth$01328715
906   $aBOOK
912   $a9910346720003321
996   $aImplementation and application of the explicitly correlated coupled-cluster method in Turbomole$93038862
997   $aUNINA