[CP2K:5809] Excited state molecular dynamics simulation using mixed QM/MM method

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

Hi

1) TDDFT (using linear response) within QM/MM is, as far as I know,
   not implemented in CP2K
2) Using the MULTIPLE FORCE EVAL environment you can probably setup
   a reasonable calculation for weakly bound systems
3) Forces are not available for LR-TDDFT
4) Real time propagation of the TDDFT equations might work within a
   setting similar to 2)

regards

Juerg Hutter 
--------------------------------------------------------------
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
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Buddhadev Maiti 
Sent by: cp... at googlegroups.com
Date: 11/02/2014 06:19PM
Subject: [CP2K:5809] Excited state molecular dynamics simulation using mixed QM/MM method

        Dear Sir / Madam,
 I am planning to run excited state molecular dynamics simulation using mixed QM/MM method by CP2K. I just wounded to know if there is any implementation of TDDFT/MM method and it will be great help for me.  If not, could you please suggest me some other method which is already implemented in CP2K to run the excited state molecular dynamics simulation using mixed QM/MM method. Could you please reply me and it will be great help for me.

 Thank yo very much for your time and help,
Have a nice day,
Maiti   
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