[CP2K-user] [CP2K:13050] Does cp2k support non-adiabatic vectors calculation?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Apr 3 08:37:05 UTC 2020


this feature is not implemented in CP2K.
We are currently refactoring the TDDFT code and implementing
non-adiabatic coupling terms is on the todo list.


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: "cp2k" <cp... at googlegroups.com>
From: "Jason Eu" 
Sent by: cp... at googlegroups.com
Date: 04/02/2020 06:26PM
Subject: [CP2K:13050] Does cp2k support non-adiabatic vectors calculation?

Dear all, 

I need the information of vibronic coupling (non-adiabatic coupling) vectors and strength for my quantum dynamic calculation. 
Does cp2k able to calculate this calculation? If the method is not implemented in cp2k, does it easy to implement it in the code?
I find the algorithm from https://manual.q-chem.com/5.2/Ch10.S6.SS1.html .

 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/0c1b7cb8-d23b-4527-8182-0eadf752173b%40googlegroups.com.

More information about the CP2K-user mailing list