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

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Ledermüller, Katrin ; Kats, Daniel ; Schütz, Martin
License: Allianz- bzw. Nationallizenz
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Date of publication of this fulltext: 20 Oct 2016 10:58


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 ...


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