An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters
Author:
Affiliation:
1. Laboratoire de Chimie et de Physique Quantiques (LCPQ)
2. IRSAMC
3. Université de Toulouse (UPS) and CNRS
4. F-31062 Toulouse
5. France
Abstract
We present an extension of the constrained density functional tight binding scheme combined with configuration interaction (DFTB-CI) to efficiently compute excited states of molecular cluster cations.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP06344B
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