[CP2K:5438] TDDFT in QM/MM

[hut... at chem.uzh.ch]

Hi

as far as I know there is nobody working on this.

regards

Juerg 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Emanuele Coccia 
Sent by: cp... at googlegroups.com
Date: 06/23/2014 02:20PM
Subject: [CP2K:5438] TDDFT in QM/MM

Dear Cp2k users/developers,

 I was wondering if Cp2k is able to perform TDDFT calculations in the QM/MM scheme. I tried to use the ELECTRONIC_SPECTRA run-type within the QM/MM and it seems to be not implemented. Is there the possibility to have, in the next future, a release of Cp2k including this feature?

Thank you in advance

Best Regards

Dr. Emanuele Coccia

Università degli Studi dell'Aquila
Dipartimento di Scienze Fisiche e Chimiche
Via Vetoio (Coppito), 67100, L'Aquila

  
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