Dear Developers and Users,
According to the manual, turbomole produces the energy
E = E(Ψ
solv) + E
diel 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 Klamt
2 in which says
G
soln = E
solv + G
nes + ΔG
corr_gas (eqn. 4)
Where G
nes "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 E
solv but I need a few things clarified.
1. Is Total Energy + OC corr. a free energy term?
2. Does Total Energy + OC corr. include G
nes? 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.
3,4Thank you for your help,
Dempsey
References:
1.
https://forum.turbomole.org/index.php/topic,742.0.html2. 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