I am using 6-311++g(2df,p) basis set and CPCM model for acetonitrile.
Is there any command I could use or can I find this piece of information in output file.
There is no option in G09 to get the solvation energy directly from output. Run a gas phase calculation separately and see the difference.
There is no option in G09 to get the solvation energy directly from output. Run a gas phase calculation separately and see the difference.
Try this: SCRF=(PCM,SMD,SC,DoVacuum,Solvent=Acetonitrile)
It works for me
Just run two calculations.. One in solvent/PCM and another in gas phase.. Then take the difference in energy. This is what I usually do.
Let us focus attention to an example of computations of a single H2O molecule in water using "direct-output" computations and the manual approach recommended by Mr. Manathunga:
Example: H2O (HF/STO-3G)
"Direct-output" computations:
--------------------------------------------------------------------
Self-consistent PCM results
===========================
(a.u.) = -74.960089
(a.u.) = -74.964414
(a.u.) = -74.964568
(a.u.) = -74.959929
(a.u.) = -74.964569
(Unpolarized solute)-Solvent (kcal/mol) = -2.71
(Polarized solute)-Solvent (kcal/mol) = -2.91
Solute polarization (kcal/mol) = 0.10
Total electrostatic (kcal/mol) = -2.81
--------------------------------------------------------------------
DeltaG (solv) (kcal/mol) = -2.81
--------------------------------------------------------------------
And the 'manual approach':
E-GP = -74.9600885 a.u.
E-PCM-H2O = -74.9645688 a.u.
D = -0.0044803
Dx627.51 = -0.0044803x625.51 = -2.811433053 kcal.mol-1
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