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Oldenbourg Verlag, Zeitschrift für Physikalische Chemie, 3-4(224), p. 601-616

DOI: 10.1524/zpch.2010.6126

Progress in Physical Chemistry Volume 3, p. 311-326

DOI: 10.1524/9783486711639.311

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

Journal article published in 2010 by Daniel Kats ORCID, Martin Schutz
This paper is available in a repository.
This paper is available in a repository.

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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.