SCCS Continuum solvation model
matthia... at psi.ch
Sun Dec 7 22:21:23 UTC 2014
for your information, an implementation of the SCCS model is now committed
to the CP2K trunk version.
On Wednesday, 3 December 2014 09:16:38 UTC+1, Nico Holmberg wrote:
> Dear Matthias,
> I didn't realize the PSI development version was separate from the trunk
> version. Thank you for the clarification. I will continue following the
> Nico Holmberg
> On Wednesday, December 3, 2014 9:35:23 AM UTC+2, Matthias Krack wrote:
>> Dear Nico,
>> you are referring to the local manual of the CP2K development version at
>> PSI in which the SCCS model is in fact implemented. This implementation is
>> not yet committed to the main CP2K repository, but I hope this will be the
>> case soon. Just follow the commits to the main CP2K trunk version.
>> On Wednesday, 3 December 2014 07:15:55 UTC+1, Nico Holmberg wrote:
>>> Dear CP2K users & developers,
>>> I am interested in trying out the SCCS implicit solvent model by
>>> Andreussi et al. ("Revised self-consistent continuum solvation in
>>> electronic-structure calculations", http://dx.doi.org/10.1063/1.3676407).
>>> According to the online input reference manual, this feature should be
>>> implemented in CP2K version 2.6, revision 14482 (
>>> However, when I downloaded the said version from the SVN repository, I
>>> found no mention of the method in the source code. I also tried looking at
>>> the SVN change logs for the bibliography and input parsing files
>>> (common/bibliography.F and input_cp2k_dft.F) but again I found nothing.
>>> If anyone is familiar with the current status of the SCCS method
>>> implementation I would appreciate any details you can provide.
>>> Nico Holmberg
>>> Doctoral candidate
>>> Department of Chemistry, Aalto University
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