CCL: G09 - PES scan followed by SP at higher level for every scan point

Dear O. Roy,
Efectively, the results from your input file is reasonably good.
But, I don't undestand why to conduct such a study, since scan already performs the single point energy calculation.
However, if you need scan result from the two-desired method, you should send them separetely:
The first job: # B3LYP/6-311G+(d,p) geom=modredundant
The second job: # HF/6-31G(d) geom=modredundant
I think it is easier.

Hope this would help.

On 24 November 2011 14:53, Olivier roy oliroy63^_^ <owner-chemistry{:}> wrote:

Sent to CCL by: "Olivier  roy" []
Dear CCL Users,

I would like to do a PES scan (on a dihedral angle) at HF/6-31G(d) level followed by single point energy calculation at B3LYP/6-311G+(d,p) level for every scan point.

I have tried this route:

# B3LYP/6-311G+(d,p)//HF/6-31G(d) geom=modredundant

But the single point is done only for the last scan point.

Could you help me.


O. Roy

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