SCCS Continuum solvation model

[Nico Holmberg]

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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