Implementation and application of the explicitly correlated coupled-cluster method in Turbomole

Implementation and application of the explicitly correlated coupled-cluster method in Turbomole

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 referenc...

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Bachorz, Rafal A.
Year of Publication:2009
Language:English
Physical Description:1 electronic resource (102 p. p.)
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spelling Bachorz, Rafal A. auth
Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
KIT Scientific Publishing 2009
1 electronic resource (102 p. p.)
text txt rdacontent
computer c rdamedia
online resource cr rdacarrier
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.
English
coupled-cluster theory
explicit correlation
transition-state theory
CCSD
3-86644-392-7
language English
format eBook
author Bachorz, Rafal A.
spellingShingle Bachorz, Rafal A.
Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
author_facet Bachorz, Rafal A.
author_variant r a b ra rab
author_sort Bachorz, Rafal A.
title Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
title_full Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
title_fullStr Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
title_full_unstemmed Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
title_auth Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
title_new Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
title_sort implementation and application of the explicitly correlated coupled-cluster method in turbomole
publisher KIT Scientific Publishing
publishDate 2009
physical 1 electronic resource (102 p. p.)
isbn 1000011987
3-86644-392-7
illustrated Not Illustrated
work_keys_str_mv AT bachorzrafala implementationandapplicationoftheexplicitlycorrelatedcoupledclustermethodinturbomole
status_str n
ids_txt_mv (CKB)4920000000094501
(oapen)https://directory.doabooks.org/handle/20.500.12854/50034
(EXLCZ)994920000000094501
carrierType_str_mv cr
is_hierarchy_title Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
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