COSMO-SMD Initialization (regarding solvent accessible surface area)

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Dear Dr. Niri
Sure.
The output is like the following
DFT+SMD (PATCHED)
Total DFT energy =     -248.287389178020
One electron energy = -742.074418869647
Coulomb energy = 323.492610338269
Exchange-Corr. energy = -35.884148630660
Nuclear repulsion energy = 205.894993671704

Numeric. integr. density =       42.000004737663

    

                               COSMO-SMD solvation results
---------------------------
Reference for the SMD model:
Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378

            internal energy in gas <Psi(g)|H|Psi(g)> =      -248.2808746146
internal energy in solvent <Psi(s)|H|Psi(s)> = -248.2790851650
delta internal energy = 0.0017894495 ( 1.12 kcal/mol)
total free energy in solvent <Psi(s)|H+V/2|Psi(s)> = -248.2896667260
polarization energy contribution <Psi(s)|V/2|Psi(s)> = -0.0105815609 ( -6.64 kcal/mol)
total free energy in solvent including G(SMD-CDS) = -248.2873891780
G(SMD-CDS) energy contribution = 0.0022775480 ( 1.43 kcal/mol)
1 M fixed-concentration free energy of solvation = -0.0065145635 ( -4.09 kcal/mol)

DFT+SMD+D2( PATCHED)
Total DFT energy = -248.293462706986
     One electron energy =     -742.074418869647
Coulomb energy = 323.492610338269
Exchange-Corr. energy = -35.884148630660
Nuclear repulsion energy = 205.894993671704

   Dispersion correction =       -0.006073528966

Numeric. integr. density =       42.000004737663

    

                               COSMO-SMD solvation results
---------------------------
Reference for the SMD model:
Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378

            internal energy in gas <Psi(g)|H|Psi(g)> =      -248.2930216725
internal energy in solvent <Psi(s)|H|Psi(s)> = -248.2912322230
delta internal energy = 0.0017894495 ( 1.12 kcal/mol)
total free energy in solvent <Psi(s)|H+V/2|Psi(s)> = -248.3018137839
polarization energy contribution <Psi(s)|V/2|Psi(s)> = -0.0105815609 ( -6.64 kcal/mol)
total free energy in solvent including G(SMD-CDS) = -248.2995362360
G(SMD-CDS) energy contribution = 0.0022775480 ( 1.43 kcal/mol)
1 M fixed-concentration free energy of solvation = -0.0065145635 ( -4.09 kcal/mol)


Very Best Regards!
Edited On 8:15:37 AM PST - Thu, Jan 14th 2016 by Xiongyan21


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