From owner-chemistry@ccl.net Fri Jun 19 05:59:02 2009 From: "zborowsk=-=chemia.uj.edu.pl" To: CCL Subject: CCL: functional for Fe(3+) complexes Message-Id: <-39560-090618110500-27391-NWo+A2ARhyirWOxTdCANSg[A]server.ccl.net> X-Original-From: zborowsk{:}chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Thu, 18 Jun 2009 16:33:26 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: zborowsk]![chemia.uj.edu.pl Dear all Could you recommend me the best in your opinion DFT functional (also basis set)for calculation (mainly geometry, energetical and magnetic properties) of iron(III) complexes with organic ligands Thanks in advance Kzys -- Krzysztof K. Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk_+_chemia.uj.edu.pl gg 3817259 skype kzys70 www.chemia.uj.edu.pl/~zborowsk From owner-chemistry@ccl.net Fri Jun 19 06:11:00 2009 From: "aneesh cna aneeshcna(~)gmail.com" To: CCL Subject: CCL: Regarding force constant calculation Message-Id: <-39561-090619053608-17372-aNtca1aanmyfriURJUlwgA^server.ccl.net> X-Original-From: "aneesh cna" Date: Fri, 19 Jun 2009 05:36:01 -0400 Sent to CCL by: "aneesh cna" [aneeshcna*_*gmail.com] I wander is it ok to use the force constant directly come from QM calculation. I heard that it is not good to use QM force constant (in internal coordinates) directly into MM calculations. How one can get the right force constant from QM calculation?. Waitnig for your valuable reply. Thanks in advance Aneesh aneeshcna[a]gmail.com From owner-chemistry@ccl.net Fri Jun 19 06:52:01 2009 From: "Naser Eltaher Eltayeb nasertaha90/./yahoo.co.uk" To: CCL Subject: CCL:G: Gaussian error Message-Id: <-39562-090619061503-28042-vE5vVC/jTzyqaj0QwLJVZQ[-]server.ccl.net> X-Original-From: "Naser Eltaher Eltayeb" Date: Fri, 19 Jun 2009 06:14:58 -0400 Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90]![yahoo.co.uk] Dear All I am trying to optmize Fe(OH)3 using hf/6-31+g but always I get this message: >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -1488.40938041 A.U. after 129 cycles Convg = 0.3874D-02 -V/T = 2.0007 S**2 = 0.9208 Annihilation of the first spin contaminant: S**2 before annihilation 0.9208, after 0.7543 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G03W\l502.exe at Fri Jun 19 03:08:29 2009. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Could anyone give me suggesion How to overcome this error. Thank you Naser From owner-chemistry@ccl.net Fri Jun 19 07:21:00 2009 From: "Marcel Swart marcel.swart%x%icrea.es" To: CCL Subject: CCL: functional for Fe(3+) complexes Message-Id: <-39563-090619062237-2554-69R5uKodRoFFeUDvsZByfw%%server.ccl.net> X-Original-From: Marcel Swart Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8; DelSp="Yes"; format="flowed" Date: Fri, 19 Jun 2009 12:16:23 +0200 MIME-Version: 1.0 Sent to CCL by: Marcel Swart [marcel.swart{:}icrea.es] I think you should consider OPBE with STOs (in ADF) or alternatively a large GTO basis. See e.g. M. Swart "Accurate spin-state energies for iron complexes" J. Chem. Theor. Comp. 2008, 4, 2057-2066 http://dx.doi.org/10.1021/ct800277a M. G=C3=BCell, J.M. Luis, M. Sol=C3=A0 and M. Swart "Importance of the basis set for the spin-state energetics of iron complexes= " J. Phys. Chem. A 2008, 112, 6384-6391 http://dx.doi.org/10.1021/jp803441m M. G=C3=BCell, M. Sol=C3=A0 and M. Swart "Spin-state splittings of iron(II) complexes with trispyrazolyl ligands" Polyhedron, Young Investigator issue, 2009, online http://dx.doi.org/10.1016/j.poly.2009.06.006 Quoting "zborowsk=3D-=3Dchemia.uj.edu.pl" : > > Sent to CCL by: zborowsk]![chemia.uj.edu.pl > Dear all > > Could you recommend me the best in your opinion DFT functional (also basis > set)for calculation (mainly geometry, energetical and magnetic properties) > of iron(III) complexes with organic ligands > > Thanks in advance > > Kzys > > > > -- > Krzysztof K. Zborowski > Faculty of Chemistry > Jagiellonian University > 3 Ingardena Street > 30-060 Krakow > Poland > phone: +48(12)632-4888 ext. 2064 or 2067 > fax: +48(12)634-05-15 > email: zborowsk{}chemia.uj.edu.pl > gg 3817259 > skype kzys70 > www.chemia.uj.edu.pl/~zborowsk > > > > -=3D This is automatically added to each message by the mailing script =3D= -> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA researcher at Institut de Qu=C3=ADmica Computacional Universitat de Girona Parc Cient=C3=ADfic i Tecnol=C3=B2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart(!)icrea.es marcel.swart(!)udg.edu web http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 http://iqc.udg.edu/~marcel =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D From owner-chemistry@ccl.net Fri Jun 19 10:53:00 2009 From: "Frank Neese neese_._thch.uni-bonn.de" To: CCL Subject: CCL: New release of the ORCA program Message-Id: <-39564-090619104450-32468-0R3agrqJ/SLf/diR5qL7hg\a/server.ccl.net> X-Original-From: "Frank Neese" Date: Fri, 19 Jun 2009 10:44:46 -0400 Sent to CCL by: "Frank Neese" [neese::thch.uni-bonn.de] Dear CCLers and ORCA community, We are happy to announce a new release of the general purpose quantum chemistry program ORCA (version 2.7.0) as a beta release. As indicated by the beta status we do not exlude the possibility that minor adjustments have to be made in the coming weeks. Please let us know if you run into bugs and inconsistencies! As always, we appreciate positive as well as negative feedback. This release presents numerous improvements as well as new features that should make the code much more attractive for large-scale computational chemistry applications. With this release we believe that we have reached state-of-the-art performance (or better) in all major code branches (HF, DFT, MP2, CCSD(T); within the still persistent limitation to C1 symmetry). Thus, the emphasis has shifted somewhat away from specialized spectroscopy applications to general large-scale computational chemistry. We have, of course, also fixed the bugs that have come to our attention. The number of ORCA users continues to grow very fast and the list has now reached more than 2500 registered individuals, research groups and computer centers worldwide. We encourage users who have tried ORCA before and were not fully convinced to test it again. The program can be downloaded free of charge (for academic users) at: http://www.thch.uni-bonn.de/tc/orca/ There are serial and parallel version of Linux and Mac OS X available as well as a serial version for Windows. Parallelization is based either on MPICH or (on request of several users) also for OpenMPI. In addition to an extensive manual (>400 pages), we now provide a "Jump-start" guide to the use of ORCA together with the executables of the program. RI-DFT: ------ * The numerical integration has been completely rewritten and is up to 30% faster than before. Hybrid-DFT, double hybrid DFT, Hartree-Fock ------------------------------------------------------------- * The entire ORCA program now works up to L=8 in the orbital and fitting bases. * We are very happy to have entered a collaboration with Prof. Ed. Valeev who has generously contributed his LIBINT integrals to ORCA. For TZV(2df,2pd) (or cc-pVTZ) the performance gain is roughly a factor of 2 and for QZV(3d2f1g,3p2d1f) (or cc-pVQZ) it is factor of four or more. * The RIJCOSX approximation greatly speeds up HF and hybrid DFT calculations (up to a factor of fifty for large basis sets and molecules) while maintaining chemical accuracy in the total energies. It is available for energies, gradients and response calculations including TD-DFT. * The RI-JK approximation proposed by Weigend et al. is available for RHF and UHF calculations and also significantly speeds up Hartree-Fock and hybrid DFT calculations. * Specialized code for generally contracted basis sets has been developped. * The parallelization has been improved. MP2 and RI-MP2 ------------- * Efficient (and parallel) frozen core gradients * Improved parallelization Coupled-Pair and Coupled Cluster --------------------------- * RHF and UHF based CCSD(T), QCISD(T), CEPA and CPF methods are now fully optimized and show state-of-the-art performance * AO direct mode, AO conventional mode, full integral transformation, RI approximation for balancing memory, CPU and disk requirements. * Parallelization has been done, but data is replicated on all nodes * MP3 and SCS-MP3 are now available CASSCF ------ * Much improved RI transformation for efficient calculations on large molecules * RIJCOSX and RI-JK approximations for efficient Fock operator approximations * Improved parallelization * Slightly improved convergence behavior (but still room for improvement) MR-CI and MR-MP2 --------------- * Specialized MR-MP2 code. Efficient for not too large reference spaces. * Magnetic fields, Spin-orbit coupling, electron-electron spin-spin coupling. * Picture change effects in MRCI-DKH2 spin-orbit calculations * Manual excitation energy input for quasi-degenerate perturbation theory * Individual natural orbitals for each state Optimization ----------- * Improved coordinate setup and detection of linear angle problems * Improved constrained optimization and relaxed surface scan calculations * Hybrid Hessian for large transition state optimizations * Fragment based optimization * Minimum energy crossing point (MECP) location between two potential energy surfaces with SCF and CASSCF methods General features ------------- * More rigid convergence thresholds and improved SCF Convergence * More extensive and consistent basis set library * Scalar relativistic basis sets for third row transition metals and lanthanides * Accurate atomic natural orbital basis sets for H-Zn. * Automatic extrapolation of the SCF and single reference correlation energies to the basis set limit. * Resonance Raman intensities, excitation profiles, absorption bandshapes, fluorescence bandshapes * X-ray absorption spectra with TD-DFT * Nuclear resonance vibrational spectra * Normal mode trajectory calculations * Generally improved parallelization in most parts of the program. * Convenient QM/MM interface to Gromacs * Semiempirical QM/MM calculations * CHELPG charges * Multiple temperatures in thermochemical calculations * Multiple XYZ file scan feature (e.g. series of single point calculations from relaxed surface scans) * Several new double hybrid functionals * More complete support for .47 files in NBO analysis * Finite temperature electron smearing for difficult SCF cases * Numerical gradient for high level correlation methods Coming later this year: (things that are currently being tested) ------------------ * Effective core potentials * A variety of improved perturbation theoretical methods * Local correlation methods * Analytic TD-DFT gradients * .... surprise :-) We hope that with this release we have further increased the attractiveness of ORCA for the computational chemistry community and will now intensify our efforts to produce a high-performance, user-friendly and versatile quantum chemistry program. With our best regards, The ORCA development team: Frank Neese Frank Wennmohs Ute Becker Dmitry Ganyushin Andreas Hansen Simone Kossmann Dimitrios G. Liakos Dimitrios Pantazis Taras Petrenko Christoph Reimann Christoph Riplinger Kanthen Sivalingam From owner-chemistry@ccl.net Fri Jun 19 11:45:00 2009 From: "Esteban Gabriel Vega Hissi egvega .. gmail.com" To: CCL Subject: CCL:G: Gaussian error Message-Id: <-39565-090619114236-25117-kdOibE7B+4aZZ2b5t0su8w,server.ccl.net> X-Original-From: Esteban Gabriel Vega Hissi Content-Type: multipart/alternative; boundary=0016e6de011911b5ec046cb55fe1 Date: Fri, 19 Jun 2009 12:42:26 -0300 MIME-Version: 1.0 Sent to CCL by: Esteban Gabriel Vega Hissi [egvega-x-gmail.com] --0016e6de011911b5ec046cb55fe1 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi, Try changing maxcycle number in SCF keyword, for example: SCF=maxcycle=500. Check spelling. Hope this help. Esteban 2009/6/19 Naser Eltaher Eltayeb nasertaha90/./yahoo.co.uk < owner-chemistry###ccl.net> > > Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90]![yahoo.co.uk] > Dear All > > I am trying to optmize Fe(OH)3 using hf/6-31+g but always I get this > message: > > >>>>>>>>>> Convergence criterion not met. > SCF Done: E(UHF) = -1488.40938041 A.U. after 129 cycles > Convg = 0.3874D-02 -V/T = 2.0007 > S**2 = 0.9208 > Annihilation of the first spin contaminant: > S**2 before annihilation 0.9208, after 0.7543 > Convergence failure -- run terminated. > Error termination via Lnk1e in C:\G03W\l502.exe at Fri Jun 19 03:08:29 > 2009. > Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. > File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 > Scr= 1 > > Could anyone give me suggesion How to overcome this error. > > Thank you > > Naser> > > --0016e6de011911b5ec046cb55fe1 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,

Try changing maxcycle number in SCF keyword, for example: SCF=3D= maxcycle=3D500. Check spelling.

Hope this help.

Esteban
2009/6/19 Naser Eltaher Eltayeb nasertaha90/./= yahoo.co.uk <owner-chemistry###ccl.net>=

Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90]![yahoo.co.uk]
Dear All

I am trying to optmize Fe(OH)3 using hf/6-31+g but always I get this messag= e:

>>>>>>>>>> Convergence criterion not met.
=A0SCF Done: =A0E(UHF) =3D =A0-1488.40938041 =A0 =A0 A.U. after =A0129 cycl= es
=A0 =A0 =A0 =A0 =A0 =A0 Convg =A0=3D =A0 =A00.3874D-02 =A0 =A0 =A0 =A0 =A0= =A0 -V/T =3D =A02.0007
=A0 =A0 =A0 =A0 =A0 =A0 S**2 =A0 =3D =A0 0.9208
=A0Annihilation of the first spin contaminant:
=A0S**2 before annihilation =A0 =A0 0.9208, =A0 after =A0 =A0 0.7543
=A0Convergence failure -- run terminated.
=A0Error termination via Lnk1e in C:\G03W\l502.exe at Fri Jun 19 03:08:29 2= 009.
=A0Job cpu time: =A00 days =A00 hours =A00 minutes 34.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0 16 Int=3D =A0 =A0 =A00 D2E=3D = =A0 =A0 =A00 Chk=3D =A0 =A0 =A01 Scr=3D =A0 =A0 =A01

Could anyone give me suggesion How to overcome this error.

Thank you

Naser



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--0016e6de011911b5ec046cb55fe1-- From owner-chemistry@ccl.net Fri Jun 19 12:18:00 2009 From: "Jose Alberto Fernandes jafernandes : ua.pt" To: CCL Subject: CCL:G: Gaussian error Message-Id: <-39566-090619113816-20308-HygKmlyGBw6FoQNriwRIQQ|*|server.ccl.net> X-Original-From: "Jose Alberto Fernandes" Date: Fri, 19 Jun 2009 11:38:12 -0400 Sent to CCL by: "Jose Alberto Fernandes" [jafernandes:ua.pt] Hello Naser Gaussian is always interrupted when SCF passes 128 cycles. You have to add scf(maxcycle=1000) to the header of the file. See one example from my calculations: %mem=1000MB %chk=anel1 %nproc=1 #p opt rb3lyp/genecp guess=check int=grid=75302 symm=loose scf=maxcycle=1000 freq=raman .. Best regards Jos From owner-chemistry@ccl.net Fri Jun 19 12:54:01 2009 From: "Nadia Boutabba n_boutabba|a|yahoo.fr" To: CCL Subject: CCL:G: Re : CCL:G: Gaussian error Message-Id: <-39567-090619115843-2851-iMsFkmoTzocQYFvDluq9eA-x-server.ccl.net> X-Original-From: Nadia Boutabba Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 19 Jun 2009 07:58:33 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Nadia Boutabba [n_boutabba::yahoo.fr] dont beguin by this basis set. first try 3-21G , and step by step 6-31g, u= ntil your basis using geom=3Dcheck geuss =3Dread. also there is a lot of = ways to avoid this error, you can send me your file i write details for you= on it Nadia boutabba=20 tel 979402 76 88 college station texas --- En date de=A0: Ven 19.6.09, Naser Eltaher Eltayeb nasertaha90/./yahoo.c= o.uk a =E9crit=A0: > De: Naser Eltaher Eltayeb nasertaha90/./yahoo.co.uk > Objet: CCL:G: Gaussian error > =C0: "BOUTABBA, NADIA " > Date: Vendredi 19 Juin 2009, 12h14 >=20 > Sent to CCL by: "Naser Eltaher Eltayeb" > [nasertaha90]![yahoo.co.uk] > Dear All >=20 > I am trying to optmize Fe(OH)3 using hf/6-31+g but always I > get this message: >=20 > >>>>>>>>>> Convergence > criterion not met. > SCF Done:=A0 E(UHF) =3D=A0 -1488.40938041=A0 > =A0=A0=A0A.U. after=A0 129 cycles > =A0 =A0 =A0 =A0 =A0 > =A0=A0=A0Convg=A0 =3D=A0 =A0 > 0.3874D-02=A0 =A0 =A0 =A0 =A0 > =A0=A0=A0-V/T =3D=A0 2.0007 > =A0 =A0 =A0 =A0 =A0 > =A0=A0=A0S**2=A0=A0=A0=3D=A0=A0=A00.9208 > Annihilation of the first spin contaminant: > S**2 before annihilation=A0 > =A0=A0=A00.9208,=A0=A0=A0after=A0 > =A0=A0=A00.7543 > Convergence failure -- run terminated. > Error termination via Lnk1e in C:\G03W\l502.exe at Fri Jun > 19 03:08:29 2009. > Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes > 34.0 seconds. > File lengths (MBytes):=A0 RWF=3D=A0 > =A0=A0=A016 Int=3D=A0 =A0 =A0 0 D2E=3D=A0 > =A0 =A0 0 Chk=3D=A0 =A0 =A0 1 Scr=3D=A0 =A0 > =A0 1 >=20 > Could anyone give me suggesion How to overcome this error. >=20 > Thank you >=20 > Naser >=20 >=20 >=20 > -=3D This is automatically added to each message by the > mailing script =3D- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the () sign. You > can also>=20 > E-mail to subscribers: CHEMISTRY() ccl.net > or use: > =A0 =A0 =A0>=20 > E-mail to administrators: CHEMISTRY-REQUEST() ccl.net > or use > =A0 =A0 =A0>=20 > Subscribe/Unsubscribe:=20 > =A0 =A0 =A0>=20>=20 > Job: http://www.ccl.net/jobs=20>=20>=20> =A0 =A0 =A0>=20>=20 >=20 > =0A=0A=0A From owner-chemistry@ccl.net Fri Jun 19 14:02:01 2009 From: "Morad El-Hendawy m80elhendawy[#]yahoo.com" To: CCL Subject: CCL:G: Gaussian error Message-Id: <-39568-090619135702-22775-f32xdrJ7QalGKpZGWa6zkQ .. server.ccl.net> X-Original-From: Morad El-Hendawy Content-Type: multipart/alternative; boundary="0-249307628-1245430604=:20767" Date: Fri, 19 Jun 2009 09:56:44 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Morad El-Hendawy [m80elhendawy#%#yahoo.com] --0-249307628-1245430604=:20767 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Dr. Nasser, This error means that your job did not converge. This problem call "Converg= ence criterion not met" To solve it, please follow the following: The maximum number of SCF cycle is 128 by default. Please try below. =E3=80=80Increase the maximum number of SCF cycle: SCF=3D(MaxCycle=3DN), =E3=80=80Change the SCF convergence criterion: SCF=3D(Conver=3DN), =E3=80=80or Change the basis sets. =C2=A0 Morad M. El-Hendawy=20 =C2=A0 --- On Fri, 6/19/09, Naser Eltaher Eltayeb nasertaha90/./yahoo.co.uk wrote: > From: Naser Eltaher Eltayeb nasertaha90/./yahoo.co.uk Subject: CCL:G: Gaussian error To: "El-Hendawy, Morad Metwally " Date: Friday, June 19, 2009, 1:14 PM Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90]![yahoo.co.uk] Dear All I am trying to optmize Fe(OH)3 using hf/6-31+g but always I get this messag= e: >>>>>>>>>> Convergence criterion not met. SCF Done:=C2=A0 E(UHF) =3D=C2=A0 -1488.40938041=C2=A0 =C2=A0=C2=A0=C2=A0A.U= . after=C2=A0 129 cycles =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0Convg=C2=A0 =3D=C2=A0 = =C2=A0 0.3874D-02=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0-V/T = =3D=C2=A0 2.0007 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0S**2=C2=A0=C2=A0=C2=A0= =3D=C2=A0=C2=A0=C2=A00.9208 Annihilation of the first spin contaminant: S**2 before annihilation=C2=A0 =C2=A0=C2=A0=C2=A00.9208,=C2=A0=C2=A0=C2=A0a= fter=C2=A0 =C2=A0=C2=A0=C2=A00.7543 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G03W\l502.exe at Fri Jun 19 03:08:29 2009= . Job cpu time:=C2=A0 0 days=C2=A0 0 hours=C2=A0 0 minutes 34.0 seconds. File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0=C2=A0=C2=A016 Int=3D=C2=A0= =C2=A0 =C2=A0 0 D2E=3D=C2=A0 =C2=A0 =C2=A0 0 Chk=3D=C2=A0 =C2=A0 =C2=A0 1 = Scr=3D=C2=A0 =C2=A0 =C2=A0 1 Could anyone give me suggesion How to overcome this error. Thank you Naser -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=0A=0A=0A --0-249307628-1245430604=:20767 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
=0A=0A --0-249307628-1245430604=:20767-- From owner-chemistry@ccl.net Fri Jun 19 15:29:00 2009 From: "Bahareh honarparvar bahareh_honarparvar++yahoo.com" To: CCL Subject: CCL:G: Gaussian error Message-Id: <-39569-090619122352-19255-f41WYhYubFOFcbe0tZsNbw+/-server.ccl.net> X-Original-From: Bahareh honarparvar Content-Type: multipart/alternative; boundary="0-2133758185-1245425011=:8554" Date: Fri, 19 Jun 2009 08:23:31 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Bahareh honarparvar [bahareh_honarparvar:_:yahoo.com] --0-2133758185-1245425011=:8554 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Naser, link 1502 error is related to SCF convergence error. to overcome this error= you can use scf keywords such as scf=3Dmaxcycle=3D500=A0 NOSYMM another comment is use different basis set for Fe atom (see extrabasis keyw= ord from help or manual). please let me know if you could not solve this problem. Regards B.H --- On Fri, 6/19/09, Naser Eltaher Eltayeb nasertaha90/./yahoo.co.uk wrote: > From: Naser Eltaher Eltayeb nasertaha90/./yahoo.co.uk Subject: CCL:G: Gaussian error To: "Honarparvar, Honarparvar " Date: Friday, June 19, 2009, 2:44 PM Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90]![yahoo.co.uk] Dear All I am trying to optmize Fe(OH)3 using hf/6-31+g but always I get this messag= e: >>>>>>>>>> Convergence criterion not met. SCF Done:=A0 E(UHF) =3D=A0 -1488.40938041=A0 =A0=A0=A0A.U. after=A0 129 cy= cles =A0 =A0 =A0 =A0 =A0 =A0=A0=A0Convg=A0 =3D=A0 =A0 0.3874D-02=A0 =A0 =A0 =A0 = =A0 =A0=A0=A0-V/T =3D=A0 2.0007 =A0 =A0 =A0 =A0 =A0 =A0=A0=A0S**2=A0=A0=A0=3D=A0=A0=A00.9208 Annihilation of the first spin contaminant: S**2 before annihilation=A0 =A0=A0=A00.9208,=A0=A0=A0after=A0 =A0=A0=A00.7= 543 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G03W\l502.exe at Fri Jun 19 03:08:29 200= 9. Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes 34.0 seconds. File lengths (MBytes):=A0 RWF=3D=A0 =A0=A0=A016 Int=3D=A0 =A0 =A0 0 D2E=3D= =A0 =A0 =A0 0 Chk=3D=A0 =A0 =A0 1 Scr=3D=A0 =A0 =A0 1 Could anyone give me suggesion How to overcome this error. Thank you Naser -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-2133758185-1245425011=:8554 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Dr. Nasser,
This error means that your job did not converge. This problem call "Convergence criterion not met" To solve it, please follow the following:
The maximum number of SCF cycle is 128 by default. Please try below.

=E3=80=80Increase the= maximum number of SCF cycle: SCF=3D(MaxCycle=3DN),
=E3=80=80Change the SCF convergence criterion:= SCF=3D(Conver=3DN),
=E3=80=80or Change the basis sets.
 

From: Naser Eltaher Eltayeb nasertaha90/./yahoo.c= o.uk <owner-chemistry||ccl.net>
Subject: CCL:G: Gaussian error
T= o: "El-Hendawy, Morad Metwally " <m80elhendawy||yahoo.com>
= Date: Friday, June 19, 2009, 1:14 PM


Sent to CCL by: "Naser Eltaher Eltayeb" [naserta= ha90]![yahoo.co.uk]
Dear All

I am trying to optmize Fe(OH)3 using= hf/6-31+g but always I get this message:

>>>>>>&g= t;>>> Convergence criterion not met.
SCF Done:  E(UHF) =3D=   -1488.40938041     A.U. after  129 cycles             Convg  =3D = ;   0.3874D-02             -V/= T =3D  2.0007
             = S**2   =3D   0.9208
Annihilation of the fi= rst spin contaminant:
S**2 before annihilation     0= .9208,   after     0.7543
Convergence= failure -- run terminated.
Error termination via Lnk1e in C:\G03W\l502.= exe at Fri Jun 19 03:08:29 2009.
Job cpu time:  0 days  0 hours  0 minutes 34.0 seconds.
File lengths (MBytes):  RWF=3D=      16 Int=3D      0 D2E=3D   = ;   0 Chk=3D      1 Scr=3D      1
Could anyone give me suggesion How to overcome this error.

Thank yo= u

Naser



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Dear Naser,
link 1502 error is related to = SCF convergence error. to overcome this error you can use scf keywords such= as scf=3Dmaxcycle=3D500  NOSYMM
another comment is use different b= asis set for Fe atom (see extrabasis keyword from help or manual).
pleas= e let me know if you could not solve this problem.
Regards
B.H

--- On Fri, 6/19/09, Naser Eltaher Eltayeb nasertaha90/./yahoo.co.u= k <owner-chemistry[]ccl.net> wrote:

From: Naser Eltaher Eltayeb nasertaha90/./yahoo.co.uk <owner-ch= emistry[]ccl.net>
Subject: CCL:G: Gaussian error
To: "Honarparvar, = Honarparvar " <bahareh_honarparvar[]yahoo.com>
Date: Friday= , June 19, 2009, 2:44 PM


Sent to CCL by= : "Naser Eltaher Eltayeb" [nasertaha90]![yahoo.co.uk]
Dear All

I am tryin= g to optmize Fe(OH)3 using hf/6-31+g but always I get this message:

= >>>>>>>>>> Convergence criterion not met.
= SCF Done:  E(UHF) =3D  -1488.40938041     A.= U. after  129 cycles
            = ; Convg  =3D    0.3874D-02        &= nbsp;    -V/T =3D  2.0007
       = ;      S**2   =3D   0.920= 8
Annihilation of the first spin contaminant:
S**2 before annihilat= ion     0.9208,   after   &nbs= p; 0.7543
Convergence failure -- run terminated.
Error termina= tion via Lnk1e in C:\G03W\l502.exe at Fri Jun 19 03:08:29 2009.
Job cpu= time:  0 days  0 hours  0 minutes 34.0 seconds.
File lengths (MBytes):  RWF=3D     16 Int=3D  &nb= sp;   0 D2E=3D      0 Chk=3D      1 Scr= =3D      1

Could anyone give me suggesion How to over= come this error.

Thank you

Naser



-=3D This is = automatically added to each message by the mailing script =3D-
To recove= r the email address of the author of the message, please change
the stra= nge characters on the top line to the [] sign. You can also
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RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



=0A=0A --0-2133758185-1245425011=:8554-- From owner-chemistry@ccl.net Fri Jun 19 17:09:01 2009 From: "arthur olson olson : scripps.edu" To: CCL Subject: CCL: New candidate releases of AutoDock and AutoDockTools and new User Forum Message-Id: <-39570-090619162726-30780-/NTzgeubZ5JsztOmp5JSUA/./server.ccl.net> X-Original-From: arthur olson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 19 Jun 2009 13:27:11 -0700 MIME-Version: 1.0 Sent to CCL by: arthur olson [olson ~~ scripps.edu] We are pleased to announce candidate releases of AutoDock and AutoDockTools software, as well as a new MGL Forum. After a period of review and feedback from the community, official releases will be made. AutoDock 4.2.1 release candidate 1: available from http://autodock.scripps.edu/downloads Changes in AutoDock4.2: Improved methods for local search More stable model for the unbound state Bug fixes AutoDockTools 4.2: available in MGLTools 1.5.4 Release Candidate 1 from http://mgltools.scripps.edu/downloads Changes in AutoDockTools (ADT): New default settings for creating grid and docking parameter files. AutoLigand automatically available Bug fixes MGL Forum: available from http://mgl.scripps.edu/forum/ The new forum provides our user community with an organized infrastructure for discussion and mutual assistance. There are different forum rooms for each of the MGL programs, as well as general discussions on docking related topics. All topics and forum threads are indexed and searchable. ----------------- -- ::::::::::::::::::::::::::::::::::::::: Arthur J. Olson, Ph.D. Professor Department of Molecular Biology The Scripps Research Institute La Jolla, CA 92037 tel. (858) 784-9702 fax. (858) 784-2860 http://www.scripps.edu/pub/olson-web