[QE-users] [QE-developers] Inquiry: Quantum Espresso

[Otani Minoru]

Dear Galina,

3D-RISM-SCF has already implemented into the Quantum ESPRESSO package. You can find the code in the following  site:
https://www2.ccs.tsukuba.ac.jp/public/otani/en/programs.html

You can also find the detail description of the method in "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.115429”

Best regards,
Minoru

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Minoru Otani, Ph.D., Professor
Center for Computational Sciences and Faculty of Pure and Applied Sciences, 
University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
TEL: +81-29-853-4273
FAX: +81-29-853-6406
E-mail: otani at ccs.tsukuba.ac.jp
Web: https://www2.ccs.tsukuba.ac.jp/public/otani/
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> On Nov 9, 2021, at 2:53, Galina Galina <galina.durant at gmail.com> 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
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