From owner-chemistry@ccl.net Fri Nov 25 09:00:01 2011 From: "Jean Jules FIFEN julesfifen%x%gmail.com" To: CCL Subject: CCL: G09 - PES scan followed by SP at higher level for every scan point Message-Id: <-45922-111125085155-13467-nBkAMdlhYIDR4+1e5eSIDQ[-]server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=20cf303bfe28581f5704b28f74e6 Date: Fri, 25 Nov 2011 14:51:48 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen],[gmail.com] --20cf303bfe28581f5704b28f74e6 Content-Type: text/plain; charset=ISO-8859-1 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^_^gmail.com < owner-chemistry{:}ccl.net> wrote: > > Sent to CCL by: "Olivier roy" [oliroy63---gmail.com] > 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. > > thx > > > O. Roy> > > -- Jules. --20cf303bfe28581f5704b28f74e6 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 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 n= eed scan result from the two-desired method, you should send them separetel= y:
The first job: # B3LYP/6-311G+(d,p) geom=3Dmodredundant
The second job: = # HF/6-31G(d) geom=3Dmodredundant
I think it is easier.

Hope this= would help.



On 24 November 2011 = 14:53, Olivier roy oliroy63^_^gmail.com <owner-chemis= try{:}ccl.net> wrote:

Sent to CCL by: "Olivier =A0roy" [oliroy63---gmail.com]
Dear CCL Users,

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


I have tried this route:

# B3LYP/6-311G+(d,p)//HF/6-31G(d) geom=3Dmodredundant

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

Could you help me.

thx


O. Roy



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--
Jules.
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