102 S. 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. B02-04-06F Sprache: Deutsch Gewicht in Gramm: 215.

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Bibliographic Details

Title

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

Publisher

KIT Scientific Publishing 24.09.2009.

Publication Date

2009

Language

German

ISBN 10

3866443927

ISBN 13

9783866443921

Binding

8� Paperback

Condition

Sehr gut

Weight

215 grams

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avelibro OHG
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