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