[QE-developers] Inquiry: Quantum Espresso

[Galina Galina]

Hello Nicola,

Thank you for your email and introduction to Environ.
May you confirm that Environ or any other package has a 3D-RISM-SCF module?
I checked your website and link that you provided but can't find it.
Your help would be mostly appreciated.

Kind regards,

Galina



On Mon, Nov 8, 2021 at 4:15 PM Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
>
> Dear Galina,
>
>
> ENVIRON (http://www.quantum-environ.org) is a fairly comprehensive
> approach for Quantum ESPRESSO simulations in the presence of an implicit
> solvent and an electrolyte.
>
>                                 nicola
>
>
> On 08/11/2021 18:53, Galina Galina wrote:
> > Dear Quantum Espresso,
> >
> > Would you please let me know whether your package has a 3D-RISM-SCF
> > module (freeware) that we would use for quantum chemistry calculations
> > of CO2+H2 reduction reaction on nanocatalysts in dense solvent /
> solutions?
> > If not, are you planning to implement it in the near future?
> >
> > Thank you,
> >
> > Galina
> >
> > _______________________________________________
> > developers mailing list
> > developers at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/developers
> >
>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, SNSF
> Head, Laboratory for Materials Simulations, Paul Scherrer Institut
> Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20211108/e62d1928/attachment.html>