[QE-users] [QE-developers] Inquiry: Quantum Espresso
Otani Minoru
otani at ccs.tsukuba.ac.jp
Tue Nov 9 01:33:42 CET 2021
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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