From owner-chemistry@ccl.net Wed Apr 23 00:16:00 2014 From: "Nico G nicogreen6 ~~ gmail.com" To: CCL Subject: CCL: CalcFc Message-Id: <-49953-140423001345-687-yrhtZP1z/pBBSa4AE+cWiA|server.ccl.net> X-Original-From: Nico G Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 23 Apr 2014 01:13:36 -0300 MIME-Version: 1.0 Sent to CCL by: Nico G [nicogreen6!^!gmail.com] Dear CCLers, I've been dealing with some optimization problems of TSs of organic molecules bigger than 60 heavy atoms at B3LYP/6-311+G** The main problem is that my calculation won't end as "stationary point found" until an average of 80-90 points, but from point 15 until the end it just come and go between to point (not exactly, but that is the main observation from a GUI). My real questions are: - Is there any keyword I may add to force the calculation to perform a new "CalcFc" every X steps (something between CalcFc and CalcAll) - If not (or even if the keyword exists), what is your suggestion to make this calculation converge quicker? Oh, by the way, most of the keywords looks likes this: %NprocShared=4 %Mem=16GB #B3LYP/6-311+G** opt(TS,CalcFc,Noeigentest) Freq=Noraman Kind Regards, Nico From owner-chemistry@ccl.net Wed Apr 23 00:51:00 2014 From: "Hanna Thamleena hannathamleena:gmail.com" To: CCL Subject: CCL: how to generate MEP for oniom calculations ? Message-Id: <-49954-140423004332-11992-1NZwHioIRXlSkqcjZVBJMQ[*]server.ccl.net> X-Original-From: Hanna Thamleena Content-Type: multipart/alternative; boundary=001a11339ae4884dcf04f7ae5f38 Date: Wed, 23 Apr 2014 10:13:25 +0530 MIME-Version: 1.0 Sent to CCL by: Hanna Thamleena [hannathamleena]~[gmail.com] --001a11339ae4884dcf04f7ae5f38 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable But the problem is the 'surface/contours' option is not accessible for my formchk file in GaussView. Can anybody suggest a solution? Hanna Thamleena Research Scholar National institute of Technology Calicut INDIA On Tue, Apr 22, 2014 at 11:06 PM, Serdar Bado=C4=9Flu serdarbadoglu###gmail= .com < owner-chemistry---ccl.net> wrote: > Hi Hanna, > > You may want to see this link: > http://staff.ycp.edu/~jforesma/educ/visual/index.html > > > On Tue, Apr 22, 2014 at 3:53 PM, Hanna Thamleena hannathamleena*gmail.com > wrote: > >> I want to generate an electrostatic potential map for a two layer oniom >> geometry optimization calculation. When I opened the formchk file in >> GaussView the surfaces/contours option was found to be inactive while t= he >> charge distribution option was active. How can I produce the potential m= ap? >> >> >> >> >> >> >> Hanna Thamleena >> Research Scholar >> National institute of Technology Calicut >> INDIA >> > > > > -- > Serdar BADO=C4=9ELU, Ph.D. > Gazi =C3=9Cniversitesi Fizik B=C3=B6l=C3=BCm=C3=BC > --001a11339ae4884dcf04f7ae5f38 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
But the problem is the 'surface/contours' option i= s not accessible for my formchk file in GaussView. Can anybody suggest a so= lution?

Hanna Thamleena
Research Scholar
National institute of Techno= logy Calicut
INDIA


On Tue, Apr 22, 2014 at 11:06 PM, Serdar= Bado=C4=9Flu serdarbadoglu###gmail.com <owner-chemistry---ccl.net> wrote:
Hi Hanna,

You may want to see this link:=C2=A0http://staff.ycp.edu/~jfores= ma/educ/visual/index.html


On Tue, Apr 22, 2014 at 3:53 PM, Hanna T= hamleena hannathamleena*gmai= l.com <owner-chemistry()ccl.net> wrote:
I want to generate an = electrostatic potential map for a two layer oniom geometry optimization cal= culation. When I opened the formchk file in GaussView the =C2=A0surfaces/co= ntours option was found to be inactive while the charge distribution option= was active. How can I produce the potential map?





=
Hanna Thamleena
Research Schola= r
National institute of Technology Calicut
INDIA



--
Serdar BADO=C4=9ELU, Ph.D.Gazi =C3=9Cniversitesi Fizik B=C3=B6l=C3=BCm=C3=BC

--001a11339ae4884dcf04f7ae5f38-- From owner-chemistry@ccl.net Wed Apr 23 04:29:00 2014 From: "Ramon Crehuet rcsqtc*|*iqac.csic.es" To: CCL Subject: CCL:G: CalcFc Message-Id: <-49955-140423042800-21213-JXALAelqc2I1ZAonizTumw|server.ccl.net> X-Original-From: Ramon Crehuet Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 23 Apr 2014 10:26:49 +0200 MIME-Version: 1.0 Sent to CCL by: Ramon Crehuet [rcsqtc*iqac.csic.es] Hi Nico, Look at the IOp(1/40) here: http://www.gaussian.com/g_tech/g_iops/iops2.pdf It allows to re-calculate the hessian every N steps: IOp(1/40=N) All the best, Ramon On 23/04/14 06:13, Nico G nicogreen6 ~~ gmail.com wrote: > > Sent to CCL by: Nico G [nicogreen6!^!gmail.com] > Dear CCLers, > > I've been dealing with some optimization problems of TSs of organic molecules > bigger than 60 heavy atoms at B3LYP/6-311+G** > > The main problem is that my calculation won't end as "stationary point found" > until an average of 80-90 points, but from point 15 until the end it just come > and go between to point (not exactly, but that is the main observation from a > GUI). > > My real questions are: > > - Is there any keyword I may add to force the calculation to perform a new > "CalcFc" every X steps (something between CalcFc and CalcAll) > > - If not (or even if the keyword exists), what is your suggestion to make this > calculation converge quicker? > > Oh, by the way, most of the keywords looks likes this: > > %NprocShared=4 > %Mem=16GB > #B3LYP/6-311+G** opt(TS,CalcFc,Noeigentest) Freq=Noraman > > > Kind Regards, > > > Nicohttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > -- Ramon Crehuet Cientific Titular (Assistant Professor) Institute of Advanced Chemistry of Catalonia IQAC - CSIC http://www.iqac.csic.es/qteor https://twitter.com/rcrehuet http://ramoncrehuet.wordpress.com/ Tel. +34 934006116 Jordi Girona 18-26 08034 Barcelona (Spain) From owner-chemistry@ccl.net Wed Apr 23 06:40:00 2014 From: "Vel Murugan murugan4chemistry%gmail.com" To: CCL Subject: CCL: Convergence Failure during a single point calculation Message-Id: <-49956-140423031715-16621-Db3mnenft7R0sWOD7JVpiA**server.ccl.net> X-Original-From: Vel Murugan Content-Type: multipart/alternative; boundary=089e01229a12083a8f04f7b085a9 Date: Wed, 23 Apr 2014 12:46:44 +0530 MIME-Version: 1.0 Sent to CCL by: Vel Murugan [murugan4chemistry[]gmail.com] --089e01229a12083a8f04f7b085a9 Content-Type: text/plain; charset=UTF-8 Try using SCF=(maxcycle=N) in the route section, Where N is the number of steps DIIS should be used On Mon, Apr 21, 2014 at 6:34 PM, Herbert Fruchtl herbert.fruchtl() st-andrews.ac.uk wrote: > > Sent to CCL by: Herbert Fruchtl [herbert.fruchtl ~~ st-andrews.ac.uk] > Try SCF=XQC > > Herbert > > > On 21/04/14 05:10, Rojisha VC rojishavc_pch10%a%nitc.ac.in wrote: > >> >> Sent to CCL by: "Rojisha VC" [rojishavc_pch10|*|nitc.ac.in] >> I have done a single point calculation at BP86/SVP level of theory for >> system >> containing Zn(II), C, H and N atoms. I have tried the option scf= >> (maxcyc=1000).Still the error is >> >>>>>>>>>> Convergence criterion not met. >> SCF Done: E(RB-P86) = -5981.55744179 A.U. after 5001 cycles >> Convg = 0.1225D-05 -V/T = 2.0062 >> Convergence failure -- run terminated. >> >> What can i do for getting the converged geometry.> >> >> > -- > Herbert Fruchtl > Senior Scientific Computing Officer > School of Chemistry, School of Mathematics and Statistics > University of St Andrews > -- > The University of St Andrews is a charity registered in Scotland: > No SC013532http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/ > chemistry/announcements/conferences/> > > -- *VELMURUGAN G* --089e01229a12083a8f04f7b085a9 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Try u= sing SCF=3D(maxcycle=3DN) in the route section, Where N is the number of st= eps DIIS should be used


On Mon, Apr 2= 1, 2014 at 6:34 PM, Herbert Fruchtl herbert.fruchtl() st-andrews.ac.uk <owner-chemistry : ccl.net>= wrote:

Sent to CCL by: Herbert Fruchtl [herbert.fruchtl ~~ st-andrews.ac.uk]
Try SCF=3DXQC

=C2=A0 Herbert


On 21/04/14 05:10, Rojisha VC rojishavc_pch10%a%nitc.ac.in wrote:

Sent to CCL by: "Rojisha =C2=A0VC" [rojishavc_pch10|*|nitc.ac.in]
I have done a single point calculation at BP86/SVP level of theory for syst= em
containing Zn(II), C, H and N atoms. I have tried the option scf=3D
(maxcyc=3D1000).Still the error is
=C2=A0 >>>>>>>>>> Convergence criterion not m= et.
=C2=A0 SCF Done: =C2=A0E(RB-P86) =3D =C2=A0-5981.55744179 =C2=A0 =C2=A0 A.U= . after 5001 cycles
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Convg =C2=A0=3D =C2=A0 =C2= =A00.1225D-05 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -V/T =3D =C2=A02.00= 62
=C2=A0 Convergence failure -- run terminated.

What can i do for getting the converged geometry.>


--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532




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--

VELMURUGAN G
--089e01229a12083a8f04f7b085a9-- From owner-chemistry@ccl.net Wed Apr 23 09:10:00 2014 From: "Abdellah Jarid jarid() uca.ma" To: CCL Subject: CCL: Convergence Failure during a single point calculation Message-Id: <-49957-140422195011-5839-U6EDOpUWfo0L8pZd41203w-*-server.ccl.net> X-Original-From: Abdellah Jarid Content-Type: multipart/alternative; boundary=047d7b339db1612f0e04f7aa4689 Date: Wed, 23 Apr 2014 00:50:04 +0100 MIME-Version: 1.0 Sent to CCL by: Abdellah Jarid [jarid{}uca.ma] --047d7b339db1612f0e04f7aa4689 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable May be you should see the spin contamination, so try vshift=3D400, it would work. Good luck Le 21 avr. 2014 14:55, "Rojisha VC rojishavc_pch10%a%nitc.ac.in" < owner-chemistry(0)ccl.net> a =C3=A9crit : > > Sent to CCL by: "Rojisha VC" [rojishavc_pch10|*|nitc.ac.in] > I have done a single point calculation at BP86/SVP level of theory for > system > containing Zn(II), C, H and N atoms. I have tried the option scf=3D > (maxcyc=3D1000).Still the error is > >>>>>>>>>> Convergence criterion not met. > SCF Done: E(RB-P86) =3D -5981.55744179 A.U. after 5001 cycles > Convg =3D 0.1225D-05 -V/T =3D 2.0062 > Convergence failure -- run terminated. > > What can i do for getting the converged geometry. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --047d7b339db1612f0e04f7aa4689 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

May be you should see the spin contamination, so try vshift= =3D400, it would work. Good luck

Le 21 avr. 2014 14:55, "Rojisha VC rojishav= c_pch10%a%nitc.ac.in" <owner-chemistry(0)ccl.net> a =C3=A9cr= it :

Sent to CCL by: "Rojisha =C2=A0VC" [rojishavc_pch10|*|nitc.ac.in]
I have done a single point calculation at BP86/SVP level of theory for syst= em
containing Zn(II), C, H and N atoms. I have tried the option scf=3D
(maxcyc=3D1000).Still the error is
=C2=A0>>>>>>>>>> Convergence criterion not me= t.
=C2=A0SCF Done: =C2=A0E(RB-P86) =3D =C2=A0-5981.55744179 =C2=A0 =C2=A0 A.U.= after 5001 cycles
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Convg =C2=A0=3D =C2=A0 =C2= =A00.1225D-05 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -V/T =3D =C2=A02.00= 62
=C2=A0Convergence failure -- run terminated.

What can i do for getting the converged geometry.



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--047d7b339db1612f0e04f7aa4689-- From owner-chemistry@ccl.net Wed Apr 23 09:45:00 2014 From: "Steve Williams willsd|a|appstate.edu" To: CCL Subject: CCL:G: CalcFc Message-Id: <-49958-140423033513-17633-eKs0HrPPeKh2L1eJ1ZBKBA*server.ccl.net> X-Original-From: Steve Williams Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Wed, 23 Apr 2014 03:21:31 -0400 Mime-Version: 1.0 (1.0) Sent to CCL by: Steve Williams [willsd[]appstate.edu] The default optimizer in Gaussian builds up increasingly better hessian estimates by finite differences from grommet gradients at successive points on the optimization. This is better then the crude estimate it starts with but nowhere near as accurate as actually calculation the hessian which calcfc begins with. So a calcfc optimization takes an excellent initial hessian and gradually makes it worse by finite difference approximations. For finding minima this is usually ok, but for transition states it often is not. My normal method for finding TS is begin with qst2 but limit the number of cycles (usually 10 for the smaller molecules I would look at, but perhaps 30 or 40 for your bigger ones). Then if the largest magnitude imaginary frequency mode looks like the desired reaction, follow this with opt=(TS,calcall,noeigentest). This is slow but often works. Steve Williams Sent from my iPad > On Apr 23, 2014, at 12:13 AM, "Nico G nicogreen6 ~~ gmail.com" wrote: > > > Sent to CCL by: Nico G [nicogreen6!^!gmail.com] > Dear CCLers, > > I've been dealing with some optimization problems of TSs of organic molecules bigger than 60 heavy atoms at B3LYP/6-311+G** > > The main problem is that my calculation won't end as "stationary point found" until an average of 80-90 points, but from point 15 until the end it just come and go between to point (not exactly, but that is the main observation from a GUI). > > My real questions are: > > - Is there any keyword I may add to force the calculation to perform a new "CalcFc" every X steps (something between CalcFc and CalcAll) > > - If not (or even if the keyword exists), what is your suggestion to make this calculation converge quicker? > > Oh, by the way, most of the keywords looks likes this: > > %NprocShared=4 > %Mem=16GB > #B3LYP/6-311+G** opt(TS,CalcFc,Noeigentest) Freq=Noraman > > > Kind Regards, > > > Nicohttp://www.ccl.net/chemistry/sub_unsub.shtml> >