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Welcome to the first tutorial on using SCM’s COSMO-RS program.
This tutorial actually begins with using SCM’s ADF program
to generate the parameters that
the COSMO-RS program will use later.
And here were choosing a common molecule, water, and we're going to generate some result files
that will be useful for us in future tutorials.
And this starts with just the simple geometry optimization
in the gas phase,
and we're setting that up right now
using the
Becke-Perdew exchange functional and
a triple-zeta polarized basis set.
and this should still complete very quickly.
...and it does...
Read in the new coordinates, and there's our optimized geometry.
Now we actually
set up our COSMO run, and we have a solvent CRS preset,
and we can change the solvation parameters
and some of the details is we wish:
here they are.
But for now we’ll just be using all the default values.
And we use the restart
file from
the previous gas-phase calculation
(select that there)
and give our
solvated run
a new name,
and we run that.
And now we're actually generating the COSMO result files that will be needed
for a COSMO-RS calculation.
And if you wish you can visualize some of the results with ADFVIEW
(pull that up there)
and we can add
the COSMO surface.
There that is; you can see the positive and negative ends of the water.
And we can also add the surface points,
or if you wish you can just
show the surface points,
and turn the other one off.
And that concludes this.
So thanks for watching; now we are ready to do
COSMO-RS calculations.