TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: sringe on July 26, 2021, 04:26:06 AM

Title: Implicit solvation in periodic systems?
Post by: sringe on July 26, 2021, 04:26:06 AM

Hello everyone,

I would like to know if it is possible in TURBOMOLE to run COSMO in periodic boundary conditions?

Also is there any other solvation model implemented into TURBOMOLE despite COSMO?

And finally, does COSMO alloy the simulation of anisotropic dielectric (dielectric tensor) and electrolytes?

Best,

Stefan

Title: Re: Implicit solvation in periodic systems?
Post by: christof.haettig on March 24, 2024, 05:53:01 PM

Dear Stefan,

- COSMO is not yet implemented for periodic system in TURBOMOLE
- COSMO is the only continuum solvation model implemented in TURBOMOLE. In addition you can use for some functionalities the atomistic polarizable embedding
- for  the anisotropic tensor please ask in the riper section
- what do you mean with "simulation of electrolytes"?

Best,
Christof