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Excitation energies and properties of large molecules from ab-initio calculations

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Kats, Danylo
Date of publication of this fulltext: 11 Jun 2010 09:50

Abstract (English)

New local approaches for calculating energies and first-order properties of electronically excited states in extended molecular systems are presented. They are based on the CC2 model using Coupled Cluster linear-response theory and local approximations for the wave functions. In the proposed methods the singles excitations are treated non-locally and local restrictions are imposed on doubles ...


Translation of the abstract (German)

Es werden neue lokalen ab-initio Methoden für die Berechnung von Energien und Eigenschaften elektronisch angeregter Zustände in ausgedehnten molekularen Systemen dargestellt. Die neuen Methoden basieren auf dem CC2 Modell unter Verwendung von Coupled Cluster Linear-Response Theorie und lokalen Näherungen für die Wellenfunktionen. Die lokalen Einschränkungen werden nur auf die Doubles Amplituden ...


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