1.

Record Nr.

UNINA9910346720003321

Autore

Bachorz Rafal A

Titolo

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

Pubbl/distr/stampa

KIT Scientific Publishing, 2009

ISBN

1000011987

Descrizione fisica

1 online resource (102 p. p.)

Soggetti

Chemistry

Lingua di pubblicazione

Inglese

Formato

Materiale a stampa

Livello bibliografico

Monografia

Sommario/riassunto

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.