TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: hmsenn on May 05, 2009, 04:17:50 PM

Title: Corrected outlying-charge correction
Post by: hmsenn on May 05, 2009, 04:17:50 PM

Dear all

I am wondering about the difference between the "Total energy + OC corr." and the "Total energy corrected". The former is printed at the end of any SCF run using COSMO in the standard output file (see example below). The latter was contained in a separate COSMO output file until V 5.7 or 5.8.
While the "new-style" output is certainly an improvement, I don't quite understand why those two numerical values differ. Has the way the OC correction is calculated changed?
I would be grateful for any answers, comments, or references (yes, I've read the original COSMO OC correction paper).

ENERGIES [a.u.]:
    Total energy            =    -1312.5112463675
    Total energy + OC corr. =    -1312.5132220492
    Dielectric energy       =       -0.0375307271
    Diel. energy + OC corr. =       -0.0395064088
    The following value is included for downward compatibility
    Total energy corrected  =    -1312.5122342083


Cheers
Hans

Title: Re: Corrected outlying-charge correction
Post by: Arnim on May 28, 2009, 10:22:58 AM

Hello Hans,

the difference between "Total energy + OC corr." and "Total energy corrected" is an error in the old implementation.
"Total energy + OC corr." is the correct value.

Best,
Arnim