[CP2K:10749] Read the coefficients for the wave function from WFN files, and combine them

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Sep 19 13:53:43 UTC 2018


1) maybe using the MOLDEN output option is the way to go?
2) this is usually not worth the trouble, but I don't know
   your specific case. I think no such tool exists.


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: "Daniele Ongari" 
Sent by: cp... at googlegroups.com
Date: 09/19/2018 12:21PM
Subject: [CP2K:10749] Read the coefficients for the wave function from WFN files, and combine them

Dear CP2K developers, 
I'm wondering if the binary WFN files generated by CP2K contain the coefficients for the gaussian basis set, so:

1) is there a tool to read the coefficients for the wave function from WFN files? I need it for educational purpose!
2) is it possible to combine the coefficients for weakly interacting fragments, to speed up calculations for interaction energies by using previously converged WFN of isolated fragments?
So, I would need to make the WFN readable, understand the formatting, mix the two sets of coefficients, convert the file to a new binary WFN and restart the calculation from this.
Is there already such a tool? I'm interested to work on it and possibly automatize the procedure using AiiDA. 

I found a similar old thread, https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A, but it end up saying that RestartTools is not compatible with the newer versions of CP2K.


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