[CP2K-user] [CP2K:17373] Implicit solvent simulation

[Anton Lytvynenko]

Dear Lucas,

in addition to the suggestions by Krack Matthias, you may also want to 
consider parameters derived here: 
https://aip.scitation.org/doi/10.1063/1.5050938

Yours,

Anton

25.07.2022 16:25, Krack Matthias (PSI) пише:
>
> Hi Lucas
>
> SCRF allows only for a solute within a sphere which is not well suited 
> for organic molecules adsorbed on a metal surface. SCCS could be 
> applicable, but it might be difficult to get it converged for such 
> systems. SCCS is not implemented for k points. In a first step, SCCS 
> requires only the (experimental) dielectric constant of the solvent as 
> an input. Alpha, beta and gamma are rather (semi-)empirical parameters 
> retrieved somehow from experiments or other models. Alternatively, you 
> can try the Environ plugin for QE <http://www.quantum-environ.org/>.
>
> HTH
>
> Matthias
>
> *From: *"cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of 
> Lucas Lodeiro <elunicolomo at gmail.com>
> *Reply to: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Date: *Monday, 25 July 2022 at 06:27
> *To: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Subject: *[CP2K:17366] Implicit solvent simulation
>
> Hello all,
>
> I want to simulate an heterogeneous system of organic molecules 
> adsorbed on metal surfaces. Also I need to check different solvents 
> which are the medium of the organic molecules, and I do not want to 
> simulate the solvent explicitly. I never compute a calculation with 
> implicit solvent in CP2K or a PBC code, just in ORCA and Gaussian with 
> CPCM and PCM respectively. So I need some advice to do it here in CP2K.
>
> I have access to CP2K7.1 and at the moment there is no possibility 
> that newer versions will be included in the cluster. I read the manual 
> for version 7.1, and I found two sections which deals with implicit 
> solvent:
>
> CP2K_INPUT/FORCE_EVAL/DFT/SCRF
>
> CP2K_INPUT/FORCE_EVAL/DFT/SCCS
>
> It seems SCCS is better than SCRF, but I am not sure.
>
> Also, for SCCS it is necessary to select the variables one by one for 
> the solvent... which is so different with respect to ORCA or Gaussian 
> where they are tabulated. In CP2K, is there a tabulated table or 
> keyword to call a particular solvent? or conversely, How can I extract 
> the variables from other programs to use here?
>
> Regards - Lucas Lodeiro
>
> -- 
> 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 cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/CAOFT4PLqi8ysiKHDTiy2zE2iw7ZoaKHD5xWZiPRRq78%2BAuU2dQ%40mail.gmail.com 
> <https://groups.google.com/d/msgid/cp2k/CAOFT4PLqi8ysiKHDTiy2zE2iw7ZoaKHD5xWZiPRRq78%2BAuU2dQ%40mail.gmail.com?utm_medium=email&utm_source=footer>.
>
> -- 
> 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 cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/FBC0EA11-01CD-4CF5-AE60-B9A346191158%40psi.ch 
> <https://groups.google.com/d/msgid/cp2k/FBC0EA11-01CD-4CF5-AE60-B9A346191158%40psi.ch?utm_medium=email&utm_source=footer>.

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/448439ab-0229-31a1-89b2-009966770c58%40gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220725/3558b62b/attachment-0001.htm>