Local CC2 response method based on the Laplace transform: Orbital-relaxed first-orderproperties for excited states

URN to cite this document:: urn:nbn:de:bvb:355-epub-347363
DOI to cite this document:: 10.5283/epub.34736

Ledermüller, Katrin ; Kats, Daniel ; Schütz, Martin

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Date of publication of this fulltext: 20 Oct 2016 10:58

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Abstract

A multistate local CC2 response method for the calculation of orbital-relaxed first order properties is presented for ground and electronically excited states. It enables the treatment of excited state properties including orbital relaxation for extended molecular systems and is a major step on the way towards analytic gradients with respect to nuclear displacements. The Laplace transform method ...