Author Topic: Total energy with cosmo: which one to use?  (Read 4864 times)

nina

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Total energy with cosmo: which one to use?
« 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

Arnim

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Re: Total energy with cosmo: which one to use?
« Reply #1 on: January 07, 2013, 10:28:05 am »
Total energy + OC corr.


nina

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Re: Total energy with cosmo: which one to use?
« Reply #2 on: January 07, 2013, 11:37:29 am »
thanks!  :)