Quantum chemical excited state calculations on pigment-protein complexes require thorough geometry re-optimization of experimental crystal structures

Theoretical Chemistry Accounts

Volumn 125, Issue 3-6, 2010, Pages 419-426

  Dreuw, Andreas ^a   Harbach, Philipp H P ^a   Mewes, Jan M ^a   Wormit, Michael ^a  

^a GOETHE UNIVERSITY   (Germany)

Author keywords

Crystal structures; Electron transfer; Excitation energy transfer; Excited states; Geometry optimization; Light harvesting complexes; Quantum chemical calculations

Indexed keywords

EID: 77949275185     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0680-3     Document Type: Article

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