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Rafal A. Bachorz

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

AutorBachorz, Rafal A.

VerlagUniversitätsverlag Karlsruhe, Karlsruhe

ISBN9783866443921

Umfang102 S.

Veröffentlicht
am:
24.09.2009

Erscheinungs-
jahr
2009

VerfügbarkeitAktiv

Downloads:

Für Zitate bitte die folgende URL verwenden:
http://dx.doi.org/10.5445/KSP/1000011987

Abstract

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.