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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Weitzel, Karl-Michael

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Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules

Danylo Kats / Martin Schütz*

* Correspondence address: University of Regensburg, Institute of Physical and Theoretical Chemistry, Universitätsstraûe 31, 93040 Regensburg, Deutschland,

Citation Information: Zeitschrift für Physikalische Chemie International journal of research in physical chemistry and chemical physics. Volume 224, Issue 3-4, Pages 601–616, ISSN (Print) 0942-9352, DOI: 10.1524/zpch.2010.6126, May 2010

Publication History

Published Online:
2010-05-10

Abstract

The new, Laplace transform based multi-state local CC2 response method is compared to the previous single-state approach. The new method employs adaptive state specific local approximations for the eigenvectors of the Jacobian. As a result, it is much less dependent on the initial un-truncated CCS wavefunction and able to locate the relevant eigenstates also in difficult cases where the initial CCS eigenvectors are qualitatively wrong and where the original single-state method failed. In this paper we compare excitation energies, transition strengths, and dipole moments of the individual local approaches and the canonical reference calculation, for a set of different molecules and excited states.

Keywords: Local Correlation; Laplace Transform; Response Theory

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