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

2021-11-08 Thread 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

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

2021-11-08 Thread Nicola Marzari via users
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,