TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: nina on October 10, 2012, 11:23:23 AM

Title: Total energy with cosmo: which one to use?
Post by: nina on October 10, 2012, 11:23:23 AM

hello!

I am doing a single point calculation (DFT level) with COSMO switched on (solvent is water, epsilon = 78.4). At the end of the "dft.out", I get several energies, as follows:
ENERGIES [a.u.]:                                                                         
Total energy            =    -3010.5873198683                                         
Total energy + OC corr. =    -3010.5875658331                                         
Dielectric energy       =       -0.1516111294                                         
Diel. energy + OC corr. =       -0.1518570943

My question: Which one corresponds to the total energy of my system in solution - is it (Total energy + OC corr. + Dielectric energy) or just (Total energy + OC corr.)? (Which one should I use to compare with the total energy of the system in vacuum?)
I read the theory explanations at http://www.turbomole-gmbh.com/manuals/version_6_3/Documentation_html/node259.html#cosmo, but I'm not 100 % sure that I got it right. :-\ That's why I am asking here for an additional clue.

cheers,
Nina

Title: Re: Total energy with cosmo: which one to use?
Post by: Arnim on January 07, 2013, 10:28:05 AM

Total energy + OC corr.

Title: Re: Total energy with cosmo: which one to use?
Post by: nina on January 07, 2013, 11:37:29 AM

thanks!  :)