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Development of local Coupled Cluster response methods for properties and analytic gradients of excited states in extended molecular systems

URN to cite this document:
urn:nbn:de:bvb:355-epub-297865
Ledermüller, Katrin
Date of publication of this fulltext: 19 Jan 2015 12:58


Abstract (English)

Analytic energy gradients and orbital-relaxed properties for excited states in extended molecular systems were developed based on the local CC2 response method LT-DF-LCC2, and implemented into the MOLPRO program package. The method employs local approximations and the density fitting approximation to reduce the computational cost. Moreover, Laplace transformation is used to partition the ...

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Translation of the abstract (German)

Analytische Energiegradienten für Geometrieoptimierungen und orbital-relaxierte Eigenschaften wurden basierend auf der lokalen LT-DF-LCC2 Responsemethode entwickelt und sowohl für den Grundzustand als auch für elektronisch angeregte Singulett- und Triplett-Zustände in das Quantenchemieprogramm MOLPRO implementiert. Die Methode bedient sich verschiedener Ansätze, um den Rechenaufwand zu senken, ...

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