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.
--20cf303bfe28581f5704b28f74e6-- From owner-chemistry@ccl.net Fri Nov 25 12:56:00 2011 From: "Shirley Peng speng{=}chemcomp.com" To: CCL Subject: CCL: CCG UGM & Conference 2012 - North America - June 26-29, 2012 Message-Id: <-45923-111125124514-12044-WDkPbahUhko+qyysdXN49g^server.ccl.net> X-Original-From: "Shirley Peng" Date: Fri, 25 Nov 2011 12:45:12 -0500 Sent to CCL by: "Shirley Peng" [speng]~[chemcomp.com] Preliminary details for the CCGs North American UGM & Conference 2012. ================================================================== CCG UGM & Conference 2012 - North America ================================================================== *Dates* Training workshops on Tuesday & Wednesday (June 26-27, 2012) Scientific presentations and posters on Thursday & Friday (June 28-29, 2012) *Speakers-to-date* Blaney, Jeff - Genentech Brown, Scott - Sunovion Dixon, Richard - Vertex Duca, Jos - Novartis Elber, Ron - University of Texas Fraser, James - UCSF Li, Xiang - Boehringer Ingelheim Mochalkin, Igor - EMD Serono Pande, Vijay - Stanford University Rowland, Scott - Millennium Zarrin, Ali - Genentech *Cost* $ 300 if registered by March 31, 2011 - $ 400 thereafter. Registration fees gives access to all workshop training sessions, presentations, meals and receptions. *Posters* Were now accepting abstracts - please go to http://www.chemcomp.com/ugm-2012-register.htm to submit your poster details. Deadline is April 3, 2012. Registration fees are waived for all attendees presenting an accepted poster. *Location/Venue* Le Saint-Sulpice Hotel Montreal (Old Montreal), QC H2Y 2V5 http://www.lesaintsulpice.com *Accommodations* For information on accommodations, please go to: http://www.chemcomp.com/ugm-2012-hotel.htm About Montreal: http://www.tourisme-montreal.org/MontrealTV Montreal Jazz Festival (June 28-July 7) http://www.montrealjazzfest.com/default-en.aspx ================================================================== REGISTER AT: http://www.chemcomp.com/ugm-2012-register.htm ================================================================== We will be looking forward to welcoming you in Montreal - more details to come! Shirley Shirley Peng Marketing Assistant Chemical Computing Group T. (514) 393-1055146 | F. (514) 874-9538 www.chemcomp.com | speng*|*chemcomp.com From owner-chemistry@ccl.net Fri Nov 25 20:21:01 2011 From: "Reynier Suard az reynier.suardiaz**gmail.com" To: CCL Subject: CCL: functionals or semiempirics capable to deal with Fe chemical reactions Message-Id: <-45924-111125201929-30439-aBBmRyDympMQMQK6dntJ4A . server.ccl.net> X-Original-From: "Reynier Suard az" Date: Fri, 25 Nov 2011 20:19:26 -0500 Sent to CCL by: "Reynier Suard az" [reynier.suardiaz,+,gmail.com] Hi everybody, I need to start to model the mechanism of an enzymatic reaction that involves Fe(II) and Fe(III) (the oxidation states change from reactants to products). Can anybody suggest me some density functional or semiempirical method capable to "acceptably" deal with Fe(both oxidation states) chemical reactions? Regards Reynier