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Dear CCLs,
Recently we started to test the performance of new PCM model in
Gaussian 03.DPCM with UAHF radii is default in G98,and IEF-PCM with UAO
radii is default in G03 now.We can read solvation free energies
derectly from Delta G(solv) in G98(Both electrostatic and
nonelectrostatic terms were considered).However,in G03 it doesn't allows for the
calculation of Delta G(solv) if we don't add the SCFVAC keyword.(see
example1)And also the recommended radii for this type of calculation are
UAHF.
Can we still read solvation free energies derectly as Delta
G(solv) by adding SCFVAC keyword when we use other radii?
By our primary testing,some solvation free energies is not as good as the
ones gotten by G98.So we wondered if IEF-PCM with UAO radii is
specilized for some method and basis set such as the UAHF applied on radii
optimized for the HF/6-31G(d) level of theory.Did anyone
have any experience on new PCM model in G03?
Your generous help will be highly appreciated. I will summary our reply and
discuss.
fuyao
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#p b3lyp/6-31G* scrf(pcm,read,solvent=water) Methanol solvation free energy 0 1 c o 1 oc2 h 1 hc3 2 hco3 h 1 hc4 2 hco4 3 dih4 h 1 hc5 2 hco5 4 dih5 h 2 ho6 1 hoc6 3 dih6 oc2 1.418182 hc3 1.093444 hco3 106.689 hc4 1.101370 hco4 112.708 dih4 118.461 hc5 1.101370 hco5 112.708 dih5 123.078 ho6 0.968682 hoc6 107.625 dih6 -180.000 scfvac radii=uahf -------------------------------------------------------- Output: -------------------------------------------------------------------- Variational PCM results ======================= <psi(0)| H |psi(0)> (a.u.) = -115.714415 <psi(0)|H+V(0)/2|psi(0)> (a.u.) = -115.721843 <psi(0)|H+V(f)/2|psi(0)> (a.u.) = -115.722678 <psi(f)| H |psi(f)> (a.u.) = -115.713471 <psi(f)|H+V(f)/2|psi(f)> (a.u.) = -115.722685 Total free energy in solution: with all non electrostatic terms (a.u.) = -115.721779 -------------------------------------------------------------------- (Unpolarized solute)-Solvent (kcal/mol) = -4.66 (Polarized solute)-Solvent (kcal/mol) = -5.78 Solute polarization (kcal/mol) = 0.59 Total electrostatic (kcal/mol) = -5.19 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 6.89 Dispersion energy (kcal/mol) = -8.28 Repulsion energy (kcal/mol) = 1.97 Total non electrostatic (kcal/mol) = 0.57 *DeltaG (solv) (kcal/mol) = -4.62 --------------------------------------------------------------------