TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: Matteo Guglielmi on May 01, 2008, 04:13:11 PM

Title: tddft with cosmo... is that possible?
Post by: Matteo Guglielmi on May 01, 2008, 04:13:11 PM

Dear All,

Is it possible to compute excitations energies
via tddft including solvation effects with cosmo?


Thanks.

Title: Re: tddft with cosmo... is that possible?
Post by: Pekka on May 28, 2008, 01:42:44 PM

Yes it is.

-Pekka

Title: Re: tddft with cosmo... is that possible?
Post by: mpjohans on November 26, 2010, 01:20:33 PM

Mmm, just a small comment on an old thread: It is "possible" in the sense that TM doesn't complain. COSMO is not implemented for TDDFT, though, so you will misleadingly only do a normal gas-phase TDDFT on top of COSMO orbitals (at least up to the present release V6-2). How much of solvation effects this includes, if any, I don't know. Might be that it only produces crap.