Author Topic: non-electrostatic contributions to the free energy  (Read 2052 times)

Dempsey

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non-electrostatic contributions to the free energy
« on: December 06, 2023, 12:28:06 PM »
Dear Developers and Users,

According to the manual, turbomole produces the energy
E = E(Ψsolv) + Ediel 
and in a previous forum post, it was said that we are to take "Total Energy + OC corr." as the COSMO solvated energy.1

My question refers to a paper by Andreas Klamt2 in which says
Gsoln = Esolv + Gnes + ΔGcorr_gas    (eqn. 4)
Where Gnes "denotes the sum of any nonelectrostatic contributions (e.g., cavitation and dispersion-repulsion interactions) to the solvation free energy."
I take this to mean that Total Energy + OC corr. can be considered as Esolv but I need a few things clarified.

1. Is Total Energy + OC corr. a free energy term?
2. Does Total Energy + OC corr. include Gnes? I do not see any non-electrostatic terms being calculated in the output but, perhaps they are included?

I see no mention of non-electrostatic terms in the original COSMO paper nor the COSMO implementation in Turbomole.3,4

Thank you for your help,
Dempsey

References:
1. https://forum.turbomole.org/index.php/topic,742.0.html
2. J. Ho, A. Klamt and M. L. Coote, J. Phys. Chem. A, 2010, 114, 13442–13444
3. A. Klamt and G. Schüürmann, J. Chem. Soc. Perkin Trans., 1993, 2, 799-805
4. A. Schäfer, A. Klamt, D. Sattel, J. C. W. Lohrenzc and F. Eckertb, Phys. Chem. Chem. Phys., 2000, 2, 2187-2193