SCCS Continuum solvation model

[Matthias Krack]

Dear Nico,

for your information, an implementation of the SCCS model is now committed 
to the CP2K trunk version.

Regards,

Matthias

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 
> commits.
>
>
> Regards,
>
> 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.
>>
>> Regards,
>>
>> Matthias
>>
>> 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 (
>>> http://cp2k.web.psi.ch/manual/devel/CP2K_INPUT/FORCE_EVAL/DFT/SCCS/ANDREUSSI.html). 
>>> 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.
>>>
>>>
>>> Regards,
>>>
>>> Nico Holmberg
>>> Doctoral candidate
>>> Department of Chemistry, Aalto University
>>> Finland 
>>>
>>>
>>>
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