Hi Abhishek,

=0A

Go to AI= MPAC website (http://www.chemistry.mcmaster.ca/aimpac/imagemap/imagemap.htm<= /A>), which is totally free and there you can find the gaussian input file.= Run the input and use the resulted .wfn file for further calcul= ations either by AIM2000 (have to purchase) or AIMPAC (totally free) and th= ere are some other softwears like AIMALL and Xaim.

hope this will help you

=0A

=0AFrom: Sergio Emanuel Galembec= k segalemb:-:usp.br <owner-chemistry|,|ccl.net>
To: "Wickrama Arachchilage, Anoja Pushpamali -i= d#4bu-" <pushpamaliwaa|,|yahoo.com>
Sent: Sun, July 4, 2010 1:34:59 PM
Subject: CCL:G: AIM calculation

Sent to CCL by: Sergio Emanuel Galembeck [segalemb(!)usp.br]
Dear Abhishek,

T= he AIM routines in Gxx is not maintained by Gaussian. A better
option is= AIMAll (aim.tkgris= tmill.com), an easy to use, fast, well
maintained and free, at least= for the calculation routines, because
to use the graphics options it is= necessary to obtain a paid license.

&nb= sp; Hope this help you,

= ; Sergio

Ci= tando "ABHISHEK SHAHI shahi.abhishek1984]*[gmail.com" <owner-chemistry%a%ccl.net>:

>= Dear All
> I am facing problem during AIM calculation o= n G03.Please suggest the
> proper way to solve this problem either he= re(G03) or in G09.Error massage is
> as follows;
>
> "Er= ror termination via Lnk1e in C:\G03W\l609.exe at Sat Jul 03 16:44:02
>= ; 2010.
> Job cpu time: 0 days 0 hours 57 minutes 2= 9.0 seconds.
> File lengths (MBytes): RWF=3D = 925 Int=3D 0 D2E=3D 0 Chk=3D = 1
> Scr=3D 1"
>
> tha= nks a lot ..
>
>
>
>
>
>
> --
> With regards;
> ABHISHEK SHAHI
>

=
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To recover the email address of the author of the message, please c= hange
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=0A=0A --0-1965386045-1278421854=:69165-- From owner-chemistry@ccl.net Tue Jul 6 11:05:00 2010 From: "neranjan perera neranjan007_._gmail.com" To: CCL Subject: CCL: oniom internal coordinate system error Message-Id: <-42247-100706102919-11700-AM0UO36eQGtpRkR9CD3Aog _ server.ccl.net> X-Original-From: neranjan perera Content-Type: multipart/alternative; boundary=00151758a6e07823fc048ab8e0f7 Date: Tue, 6 Jul 2010 10:29:11 -0400 MIME-Version: 1.0 Sent to CCL by: neranjan perera [neranjan007 _ gmail.com] --00151758a6e07823fc048ab8e0f7 Content-Type: text/plain; charset=ISO-8859-1 Dear all, I am trying to run a oniom calculation using g09. The keywords in use; #P oniom=(PM6:amber=softfirst) geom=connectivity scf=(QC,MaxCycle=500) opt=(QuadMacro,ModRedundant,NoMicro) maxdisk=10gb IOp(1/64=203) NoSymmetry and the calculation keeps on giving the error after some 20-30 iterations which is Eigenvalue 84 is 0.00D+00 should be greater than 0.000001 Eigenvector: A18 D26 D25 D24 D23 1 1.00000 0.00000 0.00000 0.00000 NaN D22 D21 D20 D19 D18 1 NaN NaN 0.00000 0.00000 0.00000 NTrRot= 38 NTRed= 122 NAtoms= 30 NSkip= 38 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in /usr/local/g09/l103.exe at Sat Jul 3 02:26:35 2010. Job cpu time: 0 days 0 hours 19 minutes 53.7 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 11 Scr= can anyone help me on this? I also changed the initial coordinates (geometry) and ran the calculation and the same kind of error appeared. Is the above keywords is correct or need to be modified? thanks Neranjan Perera neranjan007 -*- gmail.com -- Graduate Student Department of Chemistry --00151758a6e07823fc048ab8e0f7 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear all,
=A0=A0 I am trying to run a oniom calculation using g09. =A0 T= he keywords in use;

#P oniom=3D(PM6:amber=3Dsoftfirst) geom=3Dconnec= tivity
=A0scf=3D(QC,MaxCycle=3D500) opt=3D(QuadMacro,ModRedundant,NoMic= ro) maxdisk=3D10gb IOp(1/64=3D203) NoSymmetry

and the calculation keeps on giving the error after some 20-30 iter= ations which is

Eigenvalue=A0=A0=A0 84 is=A0=A0 0.00D= +00 should be greater than=A0=A0=A0=A0 0.000001 Eigenvector:
=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 A18=A0= =A0=A0=A0=A0=A0 D26=A0=A0=A0=A0=A0=A0 D25=A0=A0=A0=A0=A0=A0 D24=A0=A0=A0=A0= =A0=A0 D23
=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.00000= =A0=A0 0.00000=A0=A0 0.00000=A0=A0 0.00000=A0=A0=A0=A0=A0=A0 NaN
=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 D22= =A0=A0=A0=A0=A0=A0 D21=A0=A0=A0=A0=A0=A0 D20=A0=A0=A0=A0=A0=A0 D19=A0=A0=A0= =A0=A0=A0 D18
=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 NaN=A0=A0=A0=A0=A0=A0 NaN=A0=A0 0.00000=A0=A0 0.00000= =A0=A0 0.00000
=A0NTrRot=3D=A0=A0=A0 38 NTRed=3D=A0=A0 122 NAtoms=3D=A0=A0=A0 30 NSkip=3D= =A0=A0=A0 38 IsLin=3DF
=A0Error in internal coordinate system.
=A0Err= or termination via Lnk1e in /usr/local/g09/l103.exe at Sat Jul=A0 3 02:26:3= 5 2010.
=A0Job cpu time:=A0 0 days=A0 0 hours 19 minutes 53.7 seconds. =A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0 40 Int=3D=A0=A0=A0=A0=A0 0 = D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0 11 Scr=3D=A0=A0=A0=A0

ca= n anyone help me on this? I also changed the initial coordinates (geometry)= and ran the calculation and the same kind of error appeared.
Is the above keywords=A0 is correct or need to be modified?

thanks <= br>
Neranjan Perera
neranjan007 -*- gmai= l.com
--
Graduate Student
Department of Chemistry

--00151758a6e07823fc048ab8e0f7-- From owner-chemistry@ccl.net Tue Jul 6 11:40:00 2010 From: "Oellien, F (Frank) frank.oellien---sp.intervet.com" To: CCL Subject: CCL: 6. German Conference on Chemoinformatics - Call for Paper Message-Id: <-42248-100706060724-10051-+rWKkXBrzPIeh0pjOJhYaw|a|server.ccl.net> X-Original-From: "Oellien, F (Frank)" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 6 Jul 2010 12:07:16 +0200 MIME-Version: 1.0 Sent to CCL by: "Oellien, F (Frank)" [frank.oellien-*-sp.intervet.com] CALL FOR PAPERS 6th German Conference on Chemoinformatics Hotel 'Der Achtermann', Goslar, Germany 7 - 9 November 2010 Dear Colleagues, The CIC division of the German Chemical Society announces the 6. German Conference on Chemoinformatics (http://www.gdch.de/gcc2010) to be held in Goslar, Germany, November 7 - 9, 2010. We are inviting the submission of abstracts for talks and posters in the following plenary sessions: * Chemoinformatics and Drug Discovcery * Chemical Information, Patents, and Databases * Molecular Modelling * Computational Material Science and Nanotechnology In addition other highlights in the field of Computational Chemistry are also welcome. Invited Speakers this year are: * Colleen Fitzpatrick, Huntington Beach, USA * Gerhard Klebe, University of Marburg, DE * Holger Gohlke, University of Düsseldorf, DE * Jürgen Gmehling, University of Oldenburg, DE * Hans Fraaije, University of Leiden, NL * Wolfang Guba, Roche, Basel, CH * Andrew R. Leach, GSK, Stevenage, UK Visit the conference website at www.gdch.de/gcc2010 for more information or access directly the Call-for-Paper PDF http://www.gdch.de/vas/tagungen/tg/einlad5412.pdf The deadline for the submission of abstracts is 30 July 2010! I hope to see you in Goslar again. Frank Oellien GDCh CIC Chair Mit freundlichen Grüßen / With kind regards Dr. Frank Oellien BioChemInformatics Scientist Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: frank.oellien++sp.intervet.com Phone: +49 (6130) 948 365 Fax: +49 (6130) 948 517 Home http://www.intervet.com Sitz der Gesellschaft: Schwabenheim Amtsgericht Mainz, HRB 23 166 Geschäftsführer: Dr. Peter Schmid Mit freundlichen Grüßen / With kind regards Dr. Frank Oellien BioChemInformatics Scientist Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: frank.oellien++sp.intervet.com Phone: +49 (6130) 948 365 Fax: +49 (6130) 948 517 Home http://www.intervet.com Sitz der Gesellschaft: Schwabenheim Amtsgericht Mainz, HRB 23 166 Geschäftsführer: Dr. Peter Schmid From owner-chemistry@ccl.net Tue Jul 6 16:04:01 2010 From: "Manish Sud msud#,#san.rr.com" To: CCL Subject: CCL: New release of MayaChemTools package Message-Id: <-42249-100706160204-11569-5GfBVh90R7Kp1Jnp6O+CIA .. server.ccl.net> X-Original-From: "Manish Sud" Date: Tue, 6 Jul 2010 16:02:03 -0400 Sent to CCL by: "Manish Sud" [msud|a|san.rr.com] The new release of MayaChemTools, a growing collection of Perl scripts and modules/classes to support day-to-day computational discovery needs, is available as free software; you can redistribute it and/or modify it under the terms of the GNU LGPL. The new functionality includes: o Generation of E-state indicies fingerprints o Generation of topological atom triplets fingerprints o Generation of atom types count and bits fingerprints o Support for using the following atom types during generation of fingerprints: atomic invariants, DREIDING, E-state, functional class, MMFF94, SLogP, SYBYL, TPSA, and UFF o Calculation of physicochemical properties including rotatable bonds, van der Waals molecular volume, hydrogen bond donors and acceptors, SLogP and SMR, TPSA, and so on A variety of new modules/classes are also available for custom development. Additionally, a number of enhancements have been made to various existing scripts. To learn more about the new functionality and download the package, please visit: www.MayaChemTools.org. Your feedback is welcome. Manish Sud msud(~)san.rr.com From owner-chemistry@ccl.net Tue Jul 6 17:28:00 2010 From: "=?GB2312?B?0vO9oQ==?= janeyin600]![gmail.com" To: CCL Subject: CCL:G: Basis sets to describe the spin states of iron compound Message-Id: <-42250-100706172525-29921-4GjuFFEF5Zq4C2lBM6WZEg---server.ccl.net> X-Original-From: =?GB2312?B?0vO9oQ==?= Content-Type: multipart/alternative; boundary=000e0cd32d3a9e5702048abeb0cf Date: Tue, 6 Jul 2010 16:25:18 -0500 MIME-Version: 1.0 Sent to CCL by: =?GB2312?B?0vO9oQ==?= [janeyin600(-)gmail.com] --000e0cd32d3a9e5702048abeb0cf Content-Type: text/plain; charset=ISO-8859-1 Hello there, Could anyone recommend me some methods/basis sets to determine the correct multiplicity of the ground state for some six-coordinated iron(III) compound? I ever used B3LYP/6-31G* level of theory but found that the ground state obtained was at LOW SPIN state instead of HIGH SPIN state, which was in conflict with the experiments. I know UHF method favors high spin states but it doesn't seem to be very reliable. Another related question is : Can "NMR" command in Gaussian03 be used to calculate the g-tensor in EPR of high spin states for such compound? Thank you very much! Jane --000e0cd32d3a9e5702048abeb0cf Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hello there,

=A0

Could anyone recommend me some methods/basis sets to=A0determine the c= orrect=A0multiplicity of=A0the ground state for some six-coordinated iron(I= II) compound?

=A0

I ever used B3LYP/6-31G*=A0level of theory but found that the ground s= tate=A0obtained was=A0at=A0LOW SPIN=A0state instead of HIGH SPIN state, whi= ch was=A0in conflict with the experiments.=A0I know UHF method favors high = spin states but it doesn't seem to be very reliable.

=A0

Another related question is : Can "NMR"=A0command in Gaussian03 be used to calculate the g-te= nsor in EPR=A0of high spin states for such compound?

=A0

Thank you very much!<= /div>

=A0

Jane

--000e0cd32d3a9e5702048abeb0cf-- From owner-chemistry@ccl.net Tue Jul 6 19:09:00 2010 From: "Marcel Swart marcel.swart::icrea.es" To: CCL Subject: CCL:G: Basis sets to describe the spin states of iron compound Message-Id: <-42251-100706185922-23327-7es7j06aK/6xlSNqrj/dug[*]server.ccl.net> X-Original-From: Marcel Swart Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Wed, 7 Jul 2010 00:36:18 +0200 MIME-Version: 1.0 Sent to CCL by: Marcel Swart [marcel.swart],[icrea.es] Hello Jane, see e.g. M. Swart, M. Güell, J.M. Luis and M. Solà "Spin-state corrected Gaussian-type orbital basis sets" J. Phys. Chem. A 2010, 114, 7191-7197 M. Swart, M. Güell and M. Solà "Accurate description of spin states and its implications for catalysis" Book chapter in "Quantum Biochemistry: Electronic structure and biological activity"; Matta, C.F. (Ed.); Wiley, 2010, Vol. 2, Ch. 19, p. 551-583 M. Güell, M. Solà and M. Swart "Spin-state splittings of iron(II) complexes with trispyrazolyl ligands" Polyhedron, Young Investigator issue 2010, 29, 84-93 M. Swart, M. Solà and F.M. Bickelhaupt "A new all-round DFT functional based on spin states and SN2 barriers" J. Chem. Phys. 2009, 131, 094103 F. Feixas, M. Solà and M. Swart "Chemical bonding and aromaticity in metalloporphyrins" Can. J. Chem., Ziegler issue 2009, 87, 1063-1073 M. Swart "Accurate spin-state energies for iron complexes" J. Chem. Theory Comp. 2008, 4, 2057-2066 M. Güell, J.M. Luis, M. Solà and M. Swart "Importance of the basis set for the spin-state energetics of iron complexes" J. Phys. Chem. A 2008, 112, 6384-6391 M. Swart, A.R. Groenhof, A.W. Ehlers and K. Lammertsma "Validation of exchange-correlation functionals for spin states of iron-complexes" J. Phys. Chem. A 2004, 108, 5479-5483 and the many references in those papers. Marcel. Quoting "?? janeyin600]![gmail.com" : > Hello there, > > Could anyone recommend me some methods/basis sets to determine the > correct multiplicity of the ground state for some six-coordinated iron(III) > compound? > > I ever used B3LYP/6-31G* level of theory but found that the ground > state obtained was at LOW SPIN state instead of HIGH SPIN state, which > was in conflict with the experiments. I know UHF method favors high spin > states but it doesn't seem to be very reliable. > > Another related question is : Can "NMR" command in Gaussian03 be used to > calculate the g-tensor in EPR of high spin states for such compound? > > Thank you very much! > > Jane > =================================== dr. Marcel Swart ICREA Research Professor at Institut de Química Computacional Universitat de Girona Parc Científic i Tecnològic 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=372 http://iqc.udg.edu/~marcel ===================================