TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: dstrubbe on June 22, 2010, 06:58:38 PM

Title: COSMO and electrostatic field
Post by: dstrubbe on June 22, 2010, 06:58:38 PM

Hello,

I am wondering whether in the COSMO model the dielectric medium responds to an applied electrostatic field, or whether it only is influenced by the field of the molecule itself. Please let me know whether this effect is included in the calculation.

Thank you,
David Strubbe

Title: Re: COSMO and electrostatic field
Post by: diedenho on June 24, 2010, 12:14:31 PM

Hi David,

it is influenced via the the electron density. So, the derivative wrt to the electrostatic field is the dipole moment of a "normal"
cosmo calculation without field.
Michael