Hi Hemlata,

Personally I think you should include a l= ittle more details about your calculations, e.g. computational methods and = molecular system.

But I will suggest you try geometry optimization at low= level of theory on your molecule first and then refine the geometry at hig= her level of theory.

I wish you good luck in your research.

Lukman Olawale Olasunkanmi

Current Address= :
Department of Chemistry,
Faculty of Agri= culture, Science and Technology,
North West University (Maf= ikeng Campus),
South Africa.
Cell: +2771015= 6252 OR +27747614116

Permanent Address:<= br>Department of Chemistry,
Obafemi Awolowo Un= iversity,
Ile-Ife,
Nigeria.
Cell: +234 805 240 1564

From:= Hemlata Agarwala cclhemlata::gmail.com <owner-chemistry]~[ccl.net>
= To: "Olasunkanmi, Olawale= Lukman " <walecomuk]~[yahoo.co.uk>
Sent: Monday, 2 March 2015, 11:55
Subject: CCL: error while optimizing= a geometry

Hi everyone

I am stuck with a problem whi= le optimizing a geometry

E= verytime I see in the log file "Rare condition: small coeff for last iterat= ion" for a number of times and the at the end it shows "Convergence failure= " and the job terminates. I don't know what to do. Please help me out

Thanking you all

With re= gards

Hemlata

<= /div>

------=_Part_1739429_1229027117.1425295025205-- From owner-chemistry@ccl.net Mon Mar 2 07:06:00 2015 From: "Haya Kornweitz hayak(-)ariel.ac.il" To: CCL Subject: CCL: TS calculation using G09 Message-Id: <-51070-150302070002-23604-weik1fAThZGYFFhPG6tFKA-x-server.ccl.net> X-Original-From: "Haya Kornweitz" Date: Mon, 2 Mar 2015 07:00:01 -0500 Sent to CCL by: "Haya Kornweitz" [hayak[*]ariel.ac.il] Dear CCLers I need to calculate a transition state of a complex of Fe that breaks up to 2 radicals using G09. During this process the multiplicity is changed from 5 to 7. QST2 failed to find the TS. I tried to scan the reaction path to identify a saddle point but I don't really know when to change the multiplicity. Can someone explain how will I get the TS? Is there a good reference for such an explanation? In previous cases I have got excellent answers, I look forward for your answers this time too. Gratefully Haya Kornweitz From owner-chemistry@ccl.net Mon Mar 2 10:02:00 2015 From: "Abrash, Samuel sabrash!A!richmond.edu" To: CCL Subject: CCL: error while optimizing a geometry Message-Id: <-51071-150302100116-18498-ZizFqZ3Ok+6bTy2GfJrhzQ!A!server.ccl.net> X-Original-From: "Abrash, Samuel" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_A7C78D2AEE62DB40B9CB1ADE9D5990A2017A290143rinzlerrichmo_" Date: Mon, 2 Mar 2015 15:01:09 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash^richmond.edu] --_000_A7C78D2AEE62DB40B9CB1ADE9D5990A2017A290143rinzlerrichmo_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 UGxlYXNlIHNlbmQgdGhlIHJlcXVlc3QgYWdhaW4gYW5kIGluY2x1ZGUgeW91ciBpbnB1dCBmaWxl LCBhbmQgdGhlIGxhc3QgZmV3IGxpbmVzIG9mIHRoZSBvdXRwdXQgZmlsZSB0aGF0IGluY2x1ZGUg dGhlIGVycm9yIG1lc3NhZ2VzLiAgQXMgTHVrbWFuIHNheXMsIHdpdGhvdXQgdGhhdCBpbmZvcm1h dGlvbiwgd2UgY2Fu4oCZdCBldmVuIHRlbGwgd2hldGhlciB0aGUgcHJvYmxlbSBpcyB3aXRoIHRo 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Message-Id: <-51072-150302094725-17866-n0A8TMrOafTHJoUQGMs23w _ server.ccl.net> X-Original-From: Monsurat Lawal Content-Type: multipart/mixed; boundary=089e0160b9b0896ff005104f4ba4 Date: Mon, 2 Mar 2015 16:47:19 +0200 MIME-Version: 1.0 Sent to CCL by: Monsurat Lawal [lawalmonsurat635[A]gmail.com] --089e0160b9b0896ff005104f4ba4 Content-Type: multipart/alternative; boundary=089e0160b9b0896fe805104f4ba2 --089e0160b9b0896fe805104f4ba2 Content-Type: text/plain; charset=UTF-8 Dear Sergio, For Gaussian 09 pseudopotential job file, here are examples. Hope they work! Best Wishes. Monsurat. On Fri, Feb 27, 2015 at 5:59 PM, Gutsev, Gennady L. gennady.gutsev-$- famu.edu wrote: > > Sent to CCL by: "Gutsev, Gennady L." [gennady.gutsev(-)famu.edu] > Sergio, > this is not the basis set but the projector. > > ________________________________________ > > From: owner-chemistry+gennady.gutsev==famu.edu{:}ccl.net > on behalf of Sergio > Manzetti sergio.manzetti|outlook.com > Sent: Friday, February 27, 2015 8:53 AM > To: Gutsev, Gennady L. > Subject: CCL: Pseudopotential format in G09 input file > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti*_*outlook.com] > Dear all, trying to insert the basis set from the Stuttgart Cologne group > under the molecular coordinates, I get repeatedly that there is a syntax > error: > > QPErr --- A syntax error was detected in the input line. > ECP60MDF 5 60 > ' > > > for the following basis set: > > Re 0 > ECP60MDF 5 60 > H-Komponente > 1 > 2 1.000000 0.000000 > S-H > 2 > 2 12.163814 421.970300 > 2 7.107595 50.134439 > P-H > 4 > 2 9.684597 88.481910 > 2 9.476214 176.787220 > 2 7.668066 10.434338 > 2 5.055156 20.458743 > D-H > 4 > 2 6.509888 43.162431 > 2 6.091216 64.767759 > 2 4.164006 5.340301 > 2 4.407379 8.243332 > F-H > 2 > 2 2.562658 7.244543 > 2 2.521549 9.659266 > G-H > 2 > 2 4.034599 -7.974940 > 2 4.009628 -9.882736 > > > What would the right format for this basis set be? > > Thankshttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > --089e0160b9b0896fe805104f4ba2 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Dear Sergio,

For Gaussian 09 pseudo= potential job file, here are examples. Hope they work!

Be= st Wishes.

Monsurat.

On Fri, Feb 27, 2015 at 5:59 PM, Gutsev, = Gennady L. gennady.gutsev-$-famu.edu <owner-chemistry * ccl.net> wrote:

Sent to CCL by: "Gutsev, Gennady L." [gennady.gutsev(-)famu.edu]
Sergio,
this is not the basis set but the projector.

________________________________________
> From: owner-chemistry+gennady.gutsev=3D=3Dfamu.edu{:}ccl.net <owner-chemistry+gennady.gutsev=3D=3Dfamu.edu{:}ccl.net> on behalf of Sergio Manzetti sergio.manzetti|outlook.com <owner-ch= emistry{:}ccl.net>
Sent: Friday, February 27, 2015 8:53 AM
To: Gutsev, Gennady L.
Subject: CCL: Pseudopotential format in G09 input file

Sent to CCL by: "Sergio=C2=A0 Manzetti" [sergio.manzetti*_*outlook.com]
Dear all, trying to insert the basis set from the Stuttgart Cologne group u= nder the molecular coordinates, I get repeatedly that there is a syntax err= or:

QPErr --- A syntax error was detected in the input line.
=C2=A0ECP60MDF 5 60
=C2=A0'

for the following basis set:

Re 0
ECP60MDF 5 60
H-Komponente
1
2 1.000000 0.000000
S-H
2
2 12.163814 421.970300
2 7.107595 50.134439
P-H
4
2 9.684597 88.481910
2 9.476214 176.787220
2 7.668066 10.434338
2 5.055156 20.458743
D-H
4
2 6.509888 43.162431
2 6.091216 64.767759
2 4.164006 5.340301
2 4.407379 8.243332
F-H
2
2 2.562658 7.244543
2 2.521549 9.659266
G-H
2
2 4.034599 -7.974940
2 4.009628 -9.882736

What would the right format for this basis set be?

Thankshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://= www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

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Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_142531242755582392famuedu_" Date: Mon, 2 Mar 2015 16:07:08 +0000 MIME-Version: 1.0 Sent to CCL by: "Gutsev, Gennady L." [gennady.gutsev(~)famu.edu] --_000_142531242755582392famuedu_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Hemlata?, SCF converge is a subtle matter and was discussed many times at this forum.= You might choose to browse the CCL archives. A practical advise: add into the command line IOP(5/13=3D1,5/36=3D1) One of these options will force writing down chkpoint after each 20 iterati= ons and you can resume optimizations even if a SCF cycle fails. Another option will supress the default which st= ops an optimization if the SCF cycle failed. Thus, your optimization will continue even if the S= CF cycle failed. If total energies do oscillate during the forced optimization, try to use a= larger VSHIFT value, e.g., VSHIFT=3D400. After oscillations disappear go back to, say, VSHIFT=3D5 (or 10, 25, etc) o= r VSHIFT=3D25, NoIncFock, or VSHIFT=3D-1,CDIIS., etc. This usually works. Gennady ________________________________ > From: owner-chemistry+gennady.gutsev=3D=3Dfamu.edu- -ccl.net on behalf of Hemlata Agarwala cclhem= lata::gmail.com Sent: Monday, March 2, 2015 4:55 AM To: Gutsev, Gennady L. Subject: CCL: error while optimizing a geometry Hi everyone I am stuck with a problem while optimizing a geometry Everytime I see in the log file "Rare condition: small coeff for last itera= tion" for a number of times and the at the end it shows "Convergence failur= e" and the job terminates. I don't know what to do. Please help me out Thanking you all With regards Hemlata --_000_142531242755582392famuedu_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

= Dear Hemlata,

SCF converge is a subtle matter and was discussed many times at this for= um. You might

choose to browse the CCL archives.

A practical advise: add into the command line

IOP(5/13=3D1,5/36=3D1)

One of these options will force writing down chkpoint after ea= ch 20 iterations and you can resume optimizations

even if a SCF cycle fails. Another option will supress the def= ault which stops an optimization if

the SCF cycle failed. Thus, your optimization will cont= inue even if the SCF cycle failed.

If total energies do oscillate during the forced optimization, try = to use a larger VSHIFT value, e.g., VSHIFT=3D400.

After oscillations disappear go ba= ck to, say, VSHIFT=3D5 (or 10, 25, etc) or VSHIFT=3D2= 5, NoIncFock, or VSHIFT=3D-1,CDIIS., etc.

This usually works.

Gennady

From: owner-chemistry+g= ennady.gutsev=3D=3Dfamu.edu- -ccl.net <owner-chemistry+gennady.gutsev= =3D=3Dfamu.edu- -ccl.net> on behalf of Hemlata Agarwala cclhemlata::gmail.= com <owner-chemistry- -ccl.net>
Sent: Monday, March 2, 2015 4:55 AM
To: Gutsev, Gennady L.
Subject: CCL: error while optimizing a geometry

Hi everyone

I am stuck with a problem while optimizing a geometry

Everytime I see in the log file "Rare condition: small coeff for = last iteration" for a number of times and the at the end it shows &quo= t;Convergence failure" and the job terminates. I don't know what to do= . Please help me out

Thanking you all

With regards

Hemlata

--_000_142531242755582392famuedu_-- From owner-chemistry@ccl.net Mon Mar 2 13:21:01 2015 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor^fluor.quimica.uniovi.es" To: CCL Subject: CCL: TS calculation using G09 Message-Id: <-51074-150302131855-11083-Rb45Aoz+evXrKcr/2+DBLA-$-server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Mon, 02 Mar 2015 19:15:34 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor(!)fluor.quimica.uniovi.es] On Mon, Mar 02, 2015 at 07:00:01AM -0500, Haya Kornweitz hayak(-)ariel.ac.il wrote: > > Sent to CCL by: "Haya Kornweitz" [hayak[*]ariel.ac.il] > Dear CCLers > I need to calculate a transition state of a complex of Fe that breaks up to 2 radicals using G09. > During this process the multiplicity is changed from 5 to 7. > QST2 failed to find the TS. I tried to scan the reaction path to identify a saddle point but I don't really know when to change the multiplicity. > Can someone explain how will I get the TS? Is there a good reference for such an explanation? Haya, 1) You can build your own navigator to explore the critical points of the PES (Potential Energy Surface). One efficient (probably outdated now) algorithm is J. Simmons, P. Jorgensen, H. Taylor, and J. Ozment, J. Phys. Chem. 87 (1983) 2745-53. The algorithm was well descibed and we implemented it for our purposes. In a minimization you use the hessian to localize the direction to start a gradient path. If you need lo localize a first order saddle point you use the hessian again but do not advance to the minimum, but step up along the appropriate gradient path. It is not different from what you try to do ascending a mountain. Start from the SJTO paper and localize its citations. 2) Good luck, Dr. V�ctor Lua�a -- . . "The hardest part in solving a problem is recognizing / `' \ its existence. Learning the causes CAN be the road to /(o)(o)\ the solution." /`. \/ .'\ -- �? / '`'` \ "Lo mediocre es peor que lo bueno, pero tambi�n es peor | \'`'`/ | que lo malo, porque la mediocridad no es un grado, es una | |'`'`| | actitud" \/`'`'`'\/ -- Jorge Wasenberg, 2015 ===(((==)))==================================+========================= ! Dr.V�ctor Lua�a ! Mediocre is worse than ! Departamento de Qu�mica F�sica y Anal�tica ! good, but it is also ! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because ! e-mail: victor_+_fluor.quimica.uniovi.es ! mediocrity is not a grade, ! phone: +34-985-103491 fax: +34-985-103125 ! it is an attitude +--------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) From owner-chemistry@ccl.net Mon Mar 2 18:17:01 2015 From: "Noa Marom nmarom~!~tulane.edu" To: CCL Subject: CCL: XXIV IMRC Symposium 4A Advances in Computational Materials Science Message-Id: <-51075-150302174218-27628-OEzXQysQi+6tTPYIvgvH5Q**server.ccl.net> X-Original-From: "Noa Marom" Date: Mon, 2 Mar 2015 17:42:17 -0500 Sent to CCL by: "Noa Marom" [nmarom##tulane.edu] Dear Colleagues, Abstract submission is now open for Symposium 4A: Advances in Computational Materials Science of the XXIV International Materials Research Congress - Cancun 2015 (https://www.mrs-mexico.org.mx/imrc2015/index.php) to be held in Cancn, Mexico from August 16 to 20, 2015. Abstracts may be submitted for contributed talks (15 min) or poster presentations by April 15 2015. We welcome your contributions and look forward to an exciting symposium, bringing together an international community of researchers and showcasing the latest advances in computational materials science. Your participation in the symposium would contribute greatly to its success. The symposium program will focus on the topics: *Recent advances in computational techniques *Electronic transport and molecular electronics *Oxides *Lattice-dynamical properties, electron-phonon coupling, and superconductivity *Graphene and beyond: 2D systems *Crystal structures Confirmed invited speakers include: Stefano Curtarolo (Duke University), Alexandre Tkatchenko (FHI-Berlin), Marco Nardelli (University of North Texas), Marco Fornari (Carnegie Mellon University), Ichiro Takeuchi (University of Maryland), Zhongfang Chen (University of Puerto Rico), Gus Hart (Brigham Young University), Volker Blum (Duke University), Anastassia Alexandrova (University of California, Los Angeles), Artem Oganov (Stony Brook University), Alex Demkov (The University of Texas at Austin), Craig Fennie (Cornell University), Nicole Benedek (The University of Texas at Austin), Vincent Ortiz (Auburn University), Amir Natan (Tel-Aviv University), Patrick Rinke (Aalto University), Maytal Caspary-Toroker (Technion- Israel Institute of Technology) Sincerely, The Organizing Committee: Dr. J. Ulises Reveles, Virginia Commonwealth University, USA Dr. Omar De La Pea, Benemrita Universidad Autnoma De Puebla, Mexico Dra. Noa Marom, Tulane University, USA Dr. Gabriel Merino, Cinvestav-Mrida, Mexico Dr. Thomas Heine, Jacobs University, Germany From owner-chemistry@ccl.net Mon Mar 2 18:51:00 2015 From: "Kunal Roy kroy],[pharma.jdvu.ac.in" To: CCL Subject: CCL: Quantitative Structure-Activity Relationships in Drug Design Message-Id: <-51076-150302183541-3253-1CZ4bmYDqnF5HypZCMZUnQ###server.ccl.net> X-Original-From: "Kunal Roy" Date: Mon, 2 Mar 2015 18:35:40 -0500 Sent to CCL by: "Kunal Roy" [kroy#,#pharma.jdvu.ac.in] Dear Colleagues: I am happy to inform you that the book "Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment" has now been published and can be previewed at http://www.igi-global.com/book/quantitative-structure-activity-relationships-drug/120080#table-of-contents . Regards, Kunal Roy ===================================================== Kunal Roy, Ph.D. Associate Professor, Drug Theoretics and Cheminformatics Lab, Department of Pharmaceutical Technology, JADAVPUR UNIVERSITY, Kolkata 700 032 (INDIA) & Fellow, MANCHESTER INSTITUTE OF BIOTECHNOLOGY, 131 Princess Street, Manchester M1 7DN (UK) Email : kroy-$-pharma.jdvu.ac.in , kunalroy_in-$-yahoo.com , kunal.roy-$-manchester.ac.uk ; Phone: +91 33 2457 2051 (Off., India), +44 161 3065183 (Off., UK); Mobile: +44(0)7579206865 (UK) URL : http://sites.google.com/site/kunalroyindia/ , http://www.jaduniv.edu.in/htdocs/profile.php?uid=550 Google scholar citation page: http://scholar.google.com/citations?user=j5iRuhwAAAAJ&hl=en Publication list: http://www.researcherid.com/rid/B-1673-2009 ORCID: http://orcid.org/0000-0003-4486-8074