Implementation And Application Of The Explicitly Correlated Coupled-Cluster Method In Turbomole - Softcover

Bachorz, Rafal A.

 
9783866443921: Implementation And Application Of The Explicitly Correlated Coupled-Cluster Method In Turbomole
Softcover
ISBN 10: 3866443927 ISBN 13: 9783866443921
Publisher: KIT Scientific Publishing, 2009

Synopsis

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. 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.

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Publisher
KIT Scientific Publishing
Publication date
2009
Language
English
ISBN 10 
3866443927
ISBN 13 
9783866443921
Binding
Paperback
Number of pages
110