From owner-chemistry@ccl.net Tue Mar 9 00:19:01 2010 From: "Guenter Grethe ggrethe,+,comcast.net" To: CCL Subject: CCL: Second Call - Call for Papers for Pacifichem2010 Message-Id: <-41392-100308210550-9030-++VW2ui4ZzaA+2eCZTbOow(a)server.ccl.net> X-Original-From: "Guenter Grethe" Date: Mon, 8 Mar 2010 21:05:46 -0500 Sent to CCL by: "Guenter Grethe" [ggrethe,,comcast.net] Second Call Deadline for Abstract Submission is April 5th, 2010 Announcing an upcoming symposium at Pacifichem 2010 in the Topic Area of Biological Chemistry. Polypharmacology for Drug Discovery (#90) Coordinating Symposium Organizer: Guenter Grethe Co-Organizers: Rajarshi Guha, Richard Horuk, Corey Nislow, Tsuneaki Sakata Synopsis: The symposium will address a broad range of topics covering both experimental and computation approaches. The latter include determination of off-target effects based on complete or partial knowledge of the membership of a protein target to a network, methods to identify network choke points and the design of drugs that target multiple proteins in a network or even multiple networks. Additionally, we solicit contributions that consider the dynamics of biological networks with respect to drug discovery, the use of network information for the repurposing of drugs, high-throughput screening and case studies highlighting the use of systems-level information to guide drug discovery. In the experimental area, methods discussing proteomics and chemical biology, especially those oriented towards perturbation and manipulation of biological networks will be included. Contributions describing the dynamics of biological networks with respect to drug discovery, the use of network information for the repurposing of drugs and high-throughput screening will be considered. Case studies highlighting the use of systems-level information to guide discovery with a focus on the therapeutic use of promiscuous drugs targeting GPCRs are solicited. If you plan to present a paper either orally or as a poster, please go to http://pacifichem.abstractcentral.com/ and follow the instructions for abstract submission. You have to establish an account in order to submit an abstract. Abstract submission will close on April 5, 2010. Feel free to contact me if you have any questions. With best regards, Guenter Grethe From owner-chemistry@ccl.net Tue Mar 9 02:34:00 2010 From: "Marcel Swart marcel.swart(_)icrea.es" To: CCL Subject: CCL: Fullerene calculations Message-Id: <-41393-100309022925-21654-6l8OPyqulokhrBtE7fwGfg-$-server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; format=flowed; delsp=yes Date: Tue, 9 Mar 2010 08:29:10 +0100 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Marcel Swart [marcel.swart#,#icrea.es] Dear Taye, have a look at the following paper: Lee, T. B.; McKee, M. L. J. Am. Chem. Soc. 2008, 130, 17610-17619 They have the cartesian coordinates in the supporting information, and discuss what happens when putting hydrogen in the fullerene cage; also have a look at: S. Osuna, M. Swart and M. Sol=E0 "Reactivity and regioselectivity of noble gas endohedral fullerenes =20 Ng-*-C60 and Ng2-*-C60 (Ng =3D He-Xe)" Chem. Eur. J. 2009, 15, 13111-13123 where we looked at the encapsulation of noble-gas dimers. Marcel. On Mar 8, 2010, at 4:00 PM, Taye Beyene D sene3095]-[yahoo.com wrote: > Hi all, I have built fullerene C60 molecule and I have the cartesian =20= > coordinates. But my major aim is to put hydrogen molecule inside the =20= > fullerene molecule. When I put it inside the fullerene oppens by =20 > removing two carbons from the cage. If you have some solutions =20 > please send me an advice. Thank you in advance. =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 Research Professor at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic 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.marcelswart.eu =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 Tue Mar 9 09:40:03 2010 From: "Ellen Peeters ellen.peeters..student.uhasselt.be" To: CCL Subject: CCL: thesis Message-Id: <-41394-100309045340-27340-GstXppy/RDZG6eYTTOOVbw .. server.ccl.net> X-Original-From: "Ellen Peeters" Date: Tue, 9 Mar 2010 04:53:36 -0500 Sent to CCL by: "Ellen Peeters" [ellen.peeters,+,student.uhasselt.be] Hello My name is Ellen Peeters, and i'm studying chemistry at the University Hasselt in Belgium. For this third year i have to make some kind of thesis where i do some computational work. For this work i have to find the coordinates and other crystallographic data about Vanadiumcomplexes like oxoperoxocitratovanadates, dioxocitratovanadates and peroxomalatovanadates. Maybe somebody knows where i can find this information? With kind regards Ellen Peeters ellen.peeters. .. .student.uhasselt.be From owner-chemistry@ccl.net Tue Mar 9 10:15:01 2010 From: "lalitha selvam lselvam(_)ict.swin.edu.au" To: CCL Subject: CCL:G: Xenon atom optimization error Message-Id: <-41395-100309063528-7196-9ah6FTAGxNhUASNuchiZYQ{=}server.ccl.net> X-Original-From: "lalitha selvam" Date: Tue, 9 Mar 2010 06:35:25 -0500 Sent to CCL by: "lalitha selvam" [lselvam]=[ict.swin.edu.au] Hi, I am facing a problem while optimizing Xenon atom using HF/TZVP model... The error is Standard basis: TZVP (6D, 10F) Atomic number out of range in AhlTZV. Error termination via Lnk1e in /apps/gaussian/g03e01/g03/l301.exe if anyone knows wats going wrong, please reply for the solution. Thanks in advance, Lalitha From owner-chemistry@ccl.net Tue Mar 9 11:20:00 2010 From: "Jacco van de Streek vandestreek-$-avmatsim.de" To: CCL Subject: CCL: thesis Message-Id: <-41396-100309111320-3447-Gg8xW40bhMdebL2AiQ5nfg*server.ccl.net> X-Original-From: Jacco van de Streek Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 09 Mar 2010 16:39:46 +0100 MIME-Version: 1.0 Sent to CCL by: Jacco van de Streek [vandestreek(!)avmatsim.de] Ellen Peeters ellen.peeters..student.uhasselt.be wrote: > My name is Ellen Peeters, and i'm studying chemistry at the University Hasselt in Belgium. For this > third year i have to make some kind of thesis where i do some computational work. For this work i > have to find the coordinates and other crystallographic data about Vanadiumcomplexes like > oxoperoxocitratovanadates, dioxocitratovanadates and peroxomalatovanadates. Maybe somebody > knows where i can find this information? Full information about organic and organometallic crystal structures can be found in the Cambridge Structural Database: http://www.ccdc.cam.ac.uk/ the crystallographic department of your university almost certainly has a licence and someone there should be able to teach you how to search that database. Best wishes, -- Dr Jacco van de Streek Senior Scientist Avant-garde Materials Simulation Freiburg im Breisgau, Germany From owner-chemistry@ccl.net Tue Mar 9 12:17:02 2010 From: "Pablo Vitoria Garcia qibvigap_+_lg.ehu.es" To: CCL Subject: CCL:G: Xenon atom optimization error Message-Id: <-41397-100309111410-3853-uxeua0kMYjpkk31niygfAQ]|[server.ccl.net> X-Original-From: Pablo Vitoria Garcia Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Tue, 9 Mar 2010 17:13:56 +0100 MIME-Version: 1.0 Sent to CCL by: Pablo Vitoria Garcia [qibvigap[#]lg.ehu.es] Dear Lalitha, The error message "Atomic number out of range in AhlTZV" means that =20 the TZVP basis set is not defined for Xe. In fact, it is only =20 available up to Kr. You should use another basis set, probably using =20 an ECP. Regards Pablo "lalitha selvam lselvam(_)ict.swin.edu.au" =20 ha escrito: > > Sent to CCL by: "lalitha selvam" [lselvam]=3D[ict.swin.edu.au] > Hi, > > I am facing a problem while optimizing Xenon atom using HF/TZVP model... > The error is Standard basis: TZVP (6D, 10F) > Atomic number out of range in AhlTZV. > Error termination via Lnk1e in /apps/gaussian/g03e01/g03/l301.exe > > if anyone knows wats going wrong, please reply for the solution. > > Thanks in advance, > Lalitha > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 ******************************** Pablo Vitoria Garcia Servicios Generales de Rayos X Universidad del Pa=EDs Vasco (UPV/EHU) Fac. Ciencia y Tecnolog=EDa, Edificio CD3 c/ Barrio Sarriena s/n, 48940 Leioa (Bizkaia) Tfno. +34 946015334 Fax +34 946013500 ******************************** From owner-chemistry@ccl.net Tue Mar 9 12:51:00 2010 From: "Beatriz Martin beatriz.martin()uam.es" To: CCL Subject: CCL: Eramus_GRANTS_MSc_Theoretical_Chemistry Message-Id: <-41398-100309111638-4200-HYdNtXetJS2ps197Pd3RZA : server.ccl.net> X-Original-From: "Beatriz Martin" Date: Tue, 9 Mar 2010 11:16:34 -0500 Sent to CCL by: "Beatriz Martin" [beatriz.martin:+:uam.es] Dear colleagues The period to apply for Erasmus Mundus Scholarships to perform Master Studies in Theoretical Chemistry and Computational Modelling, is now open for European Students, with deadline APRIL 25. The Master Structure: 120 ECTS (2 year program) involving 47 European Institutions from 8 European countries Quality Labels: -Eurolabel of ECTNA -Erasmus Mundus Master The Academic Goals: -To learn the state of the art methods in Quantum Chemistry -To perform simulations in interesting areas (Bio-Chemistry, Nanotechnology, Reaction dynamics, Molecular structure and Spectroscopy) -To develop research skills and apply them in the Master Thesis The added Value: -Mobility program among prominent European Institutions -Development of different language skills -Intercultural exchange -Alumni Network The Future Perspectives: -Doctorate programs -Academic R+D and Teaching -R+D industries (Pharmaceutical, Biotechnology, Nanotechnology, Scientific Software) Teaching Language: English Web page of the Master: www.emtccm.org Erasmus Mundus Grants: Cover tuition fees + Insurance + a month allowance of 500 euro (2 years) Potential candidates: -European students or Non-European students having lived in Europe for more than 12 months along the last 5 years -Having a bachelor in Chemistry, Physics or Material Science (or related degrees). -Students who finish their studies before the beginning of the next academic year Application procedure: Online, through the web page of the Master: http://www.emtccm.org/application-form-erasmus-mundus-scholarships-eu-students Required supporting documentation has to be sent by electronic mail. Important dates: -Deadline for submission of applications and supporting documentation: 25th of April -Notification of receipt or claim for missing documentation: Before 3rd of May -Amendments and envy of missing documentation: From 3rd to 10th of May Resolution: Important dates will we published in the home page of the Master and resolution will be sent by electronic mail to any applicant. Please distribute this information among the potential interested students in your Institutions. Thank you very much in advance, TCCM Secretary From owner-chemistry@ccl.net Tue Mar 9 13:25:00 2010 From: "Elaine Meng meng{:}cgl.ucsf.edu" To: CCL Subject: CCL: thesis Message-Id: <-41399-100309130433-32239-00mYaoezAJC/fQPxurBtgQ]~[server.ccl.net> X-Original-From: "Elaine Meng" Date: Tue, 9 Mar 2010 13:04:29 -0500 Sent to CCL by: "Elaine Meng" [meng.**.cgl.ucsf.edu] Hi Ellen, To find structures from the Protein DataBank, I recommend the Metalloprotein Database and Browser. You can search by type of metal, number of ligands, resolution, etc. I did check that "V" was one of the choices. http://metallo.scripps.edu/ search page: http://metallo.scripps.edu/current/raw.html I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco From owner-chemistry@ccl.net Tue Mar 9 14:05:00 2010 From: "zoran matovic zmatovic|-|kg.ac.rs" To: CCL Subject: CCL: thesis Message-Id: <-41400-100309133513-27058-blNRsIHn8SsQsCkCYRU5bw-x-server.ccl.net> X-Original-From: "zoran matovic" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="ISO-8859-1"; reply-type=original Date: Tue, 9 Mar 2010 19:34:55 +0100 MIME-Version: 1.0 Sent to CCL by: "zoran matovic" [zmatovic]_[kg.ac.rs] Your supervisor (professor or whatever) should give you a hand during execution of seminar work and not just left the student to carry out the work for him. I made a search for you, so just send e-mail to zmatovic%kg.ac.rs and I'll provide you with cif files. zoran matovic ----- Original Message ----- > From: "Ellen Peeters ellen.peeters..student.uhasselt.be" To: "Matovic, Zoran D " Sent: Tuesday, March 09, 2010 10:53 AM Subject: CCL: thesis > > Sent to CCL by: "Ellen Peeters" [ellen.peeters,+,student.uhasselt.be] > Hello > My name is Ellen Peeters, and i'm studying chemistry at the University > Hasselt in Belgium. For this > third year i have to make some kind of thesis where i do some > computational work. For this work i > have to find the coordinates and other crystallographic data about > Vanadiumcomplexes like > oxoperoxocitratovanadates, dioxocitratovanadates and > peroxomalatovanadates. Maybe somebody > knows where i can find this information? > > With kind regards > Ellen Peeters > ellen.peeters|a|student.uhasselt.be> -------------------------------------------------------------------------------- No virus found in this incoming message. Checked by AVG - www.avg.com Version: 9.0.733 / Virus Database: 271.1.1/2732 - Release Date: 03/09/10 08:33:00 From owner-chemistry@ccl.net Tue Mar 9 15:16:01 2010 From: "rui ruisher%a%gmail.com" To: CCL Subject: CCL: covalently bonded protein ligand complex calculation Message-Id: <-41401-100309133242-23383-UD/wejThY3NTOteM5U6AAA/./server.ccl.net> X-Original-From: rui Content-Type: multipart/alternative; boundary=0016e6daaff94960770481617538 Date: Tue, 9 Mar 2010 12:24:46 -0500 MIME-Version: 1.0 Sent to CCL by: rui [ruisher+*+gmail.com] --0016e6daaff94960770481617538 Content-Type: text/plain; charset=ISO-8859-1 Hi, All, Does anyone know any good/reliable software that can be used to calculate the energy for a protein-ligand complex? The protein and the ligand is covalently bonded through two cys residues. Thanks. --0016e6daaff94960770481617538 Content-Type: text/html; charset=ISO-8859-1 Hi, All,

Does anyone know any good/reliable software that can be used to calculate the energy for a protein-ligand complex? The protein and the ligand is covalently bonded through two cys residues. Thanks.
--0016e6daaff94960770481617538-- From owner-chemistry@ccl.net Tue Mar 9 15:51:01 2010 From: "Laia laia.vila,+,urv.cat" To: CCL Subject: CCL: thesis Message-Id: <-41402-100309120207-27425-vJ1oUVjmt6fW3CfAPuWaJQ(-)server.ccl.net> X-Original-From: Laia Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 09 Mar 2010 17:29:09 +0100 MIME-Version: 1.0 Sent to CCL by: Laia [laia.vila^^^urv.cat] Hello Ellen, You should have a look at Cambridge Structural Database. http://www.ccdc.cam.ac.uk/products/csd/ Regards, Laia Vilà En/na Ellen Peeters ellen.peeters..student.uhasselt.be ha escrit: > Sent to CCL by: "Ellen Peeters" [ellen.peeters,+,student.uhasselt.be] > Hello > My name is Ellen Peeters, and i'm studying chemistry at the University Hasselt in Belgium. For this > third year i have to make some kind of thesis where i do some computational work. For this work i > have to find the coordinates and other crystallographic data about Vanadiumcomplexes like > oxoperoxocitratovanadates, dioxocitratovanadates and peroxomalatovanadates. Maybe somebody > knows where i can find this information? > > With kind regards > Ellen Peeters > ellen.peeters|a|student.uhasselt.be> > > > -- - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Laia Vilà Nadal Dept. Química Física i Inorgànica Tel: +34 977 55 81 80 Universitat Rovira i Virgili Fax: +34 977 55 95 63 C/ Marcel·lí Domingo s/n email: laia.vila a urv.cat 43007 Tarragona (Spain) web: http://www.quimica.urv.es/~w3qf/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Tue Mar 9 16:28:00 2010 From: "Guenter Grethe ggrethe(0)comcast.net" To: CCL Subject: CCL: Second Call for CINF-FIZ Chemie Scholarships - ACS Boston Message-Id: <-41403-100309141646-27243-0umWMV8o7aUCxFfDLEuBbQ(a)server.ccl.net> X-Original-From: "Guenter Grethe" Date: Tue, 9 Mar 2010 14:16:43 -0500 Sent to CCL by: "Guenter Grethe" [ggrethe|a|comcast.net] Second Call Deadline for Abstract Submission is March 28, 2010 2010 CINF Scholarship for Scientific Excellence Sponsored by FIZ Chemie Berlin The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by FIZ Chemie Berlin is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to three scholarships valued at $1,000 each will be presented at the 240th ACS National Meeting in Boston, MA, August 22 26, 2010. Applicants must be enrolled at a certified college or university, and they will present a poster during the Welcoming Reception of the division on Sunday evening at the National Meeting. Additionally, they will have the option to also show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through PACS, the new abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe[#]comcast.net, that you are applying for a scholarship. Submit your abstract to http://abstracts.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract for CINF Scholarship for Scientific Excellence. The deadline for submitting an abstract to PACS is March 28, 2010. Additionally, please send a 2,000-word abstract describing the work to be presented in electronic form to the Chair of the selection committee by June 15, 2010. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Winning posters will be marked Winner of FIZ Chemie-CINF Scholarship for Scientific Excellence at the poster session. Guenter Grethe Dr. Guenter Grethe 352 Channing Way Alameda, CA 94502-7409 (510) 865-5152 (Home) (510) 333-7526 (Mobile) (510) 865-5152 (Fax) ggrethe[#]comcast.net From owner-chemistry@ccl.net Tue Mar 9 17:01:01 2010 From: "Joao L Madureira/FS/VCU jlmadureira:-:vcu.edu" To: CCL Subject: CCL:G: Xenon atom optimization error Message-Id: <-41404-100309134042-32368-MpwXBd0KjV+GnmR/KE8sCw-*-server.ccl.net> X-Original-From: Joao L Madureira/FS/VCU Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Date: Tue, 9 Mar 2010 13:39:02 -0500 MIME-Version: 1.0 MIME-Version: 1.0 Sent to CCL by: Joao L Madureira/FS/VCU [jlmadureira__vcu.edu]
Dear Lalitha
 
The reason for the proble= m is very obvious. As it says "Atomic number out of range in AhlTZV".
=
 
The triple zeta basis set TZVP was developed by Aldri= ch et al (A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97 (1992) 257= 1, doi:10.1063/1.463096) for elements up to Argon.
 
For a similar base defined up to Xe (in fact up to Rn) you can try def2-= TZVP which was recently developed by Aldrich (F. Weigend, R. Ahlrichs, Phys= .Chem.Chem.Phys., 2005, 7, 3297). But dont forget that for elements beyond = Krypton the def2-bases are designed to be used with ECPs (that for Xe is a = ecp-46).
 
You can check for more information and= less expensive alternatives (CPU cost) at https://bse.pnl.gov/bse/portal.
&nb= sp;
Hope it helps
 
Joao
<= BR> 
-----owner-chemistry+jlmadureira=3D=3D= vcu.edu(a)ccl.net wrote: -----

To: "Madureira, Joao Lopes " <jlmadureira(a)= vcu.edu>
From: "lalitha selvam lselvam(=5F)ict.swin.edu.au" <owner= -chemistry(a)ccl.net>
Sent by: owner-chemistry+jlmadureira=3D=3Dvcu.edu= (a)ccl.net
Date: 03/09/2010 11:35AM
Subject: CCL:G: Xenon atom optimiza= tion error


Sent to CCL by: "lalitha   selvam" [lselvam]=3D[ict= .swin.edu.au]
Hi,

I am facing a problem while optimizing Xenon at= om using HF/TZVP model...
The error is Standard basis: TZVP (6D, 10F) Atomic number out of range in AhlTZV.
 Error termination via= Lnk1e in /apps/gaussian/g03e01/g03/l301.exe

if anyone knows wats go= ing wrong, please reply for the solution.

Thanks in advance,
Lali= tha



-=3D This is automatically added to each message by the = mailing script =3D-
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= From owner-chemistry@ccl.net Tue Mar 9 17:36:01 2010 From: "Uwe Huniar uwe.huniar|,|cosmologic.de" To: CCL Subject: CCL:G: Xenon atom optimization error Message-Id: <-41405-100309154913-11158-Q0/ba8ktyANAsLcovOkC6g[]server.ccl.net> X-Original-From: Uwe Huniar Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 09 Mar 2010 21:11:25 +0100 MIME-Version: 1.0 Sent to CCL by: Uwe Huniar [uwe.huniar]=[cosmologic.de] Hello, Ahlrichs/Karlsruhe basis sets TZVP are not directly available > from the EMSL basis set library, as far as I can see. You could use 'Ahlrichs TZV' plus 'Ahlrichs Polarization' in addition to get TZVP. Both are, however, also available only up to Kr there... To get TZVP basis sets easier and also for elements beyond Kr visit for example: http://bases.turbo-forum.com/TURBOMOLE_BASISSET_LIBRARY/tbl.html and download the def-TZVP named basis sets (ECPs are automatically included if needed). def- stands for default since they have been the default basis sets for Turbomole since 1994. The new balanced basis sets for double zeta (split valance), triple and quadruple zeta which have been a re-optimization of the def- basis sets are from 2005 (F. Weigend,R. Ahlrichs; Phys. Chem. Chem. Phys. 7, 3297, 2005) and are called def2-SVP, def2-TZVP and def2-QZVP resp. For references see: http://www.cosmologic.de/data/DOK_HTML/node7.html and http://www.cosmologic.de/data/DOK_HTML/node44.html Hope it helps, Uwe > The error message "Atomic number out of range in AhlTZV" means that the > TZVP basis set is not defined for Xe. In fact, it is only available up > to Kr. You should use another basis set, probably using an ECP. > > Regards > > Pablo > > "lalitha selvam lselvam(_)ict.swin.edu.au" > ha escrito: > >> >> Sent to CCL by: "lalitha selvam" [lselvam]=[ict.swin.edu.au] >> Hi, >> >> I am facing a problem while optimizing Xenon atom using HF/TZVP model... >> The error is Standard basis: TZVP (6D, 10F) >> Atomic number out of range in AhlTZV. >> Error termination via Lnk1e in /apps/gaussian/g03e01/g03/l301.exe >> >> if anyone knows wats going wrong, please reply for the solution. >> >> Thanks in advance, >> Lalitha> >> >> > > > -- ------------------------------------------------------------------------------ Dr. Uwe Huniar Turbomole Support Team COSMOlogic GmbH From owner-chemistry@ccl.net Tue Mar 9 18:13:00 2010 From: "hoo.com" To: CCL Subject: CCL: G03:ONIOM Message-Id: <-41406-100309152911-806-dy/YMzUo1WZFWld2orMTWA-,-server.ccl.net> X-Original-From: |*yahoo.com> Content-Type: multipart/alternative; boundary="0-1540732007-1268163282=:21952" Date: Tue, 9 Mar 2010 11:34:42 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: #,#yahoo.com] --0-1540732007-1268163282=:21952 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable I have a molecular system with two cations. I have tried ONIOM with the =0A= following line in the route section. However this does not generate any =0A= surface (HOMO) in gaussview when opening the checkpoint file.=A0 Thanks for= your suggestions in advance ***************************************************************************= **** #p=0A oniom(uhf/sto-3g*:uhf/sto-3g*)=A0 nosymm=A0 charge 1 2 1 2 1 2=A0 ; =0Atwo molecules with unity charge on each=20 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ; Two Cation structures wi= th=A0 layers H & L point charges=20 ***************************************************************************= **** Thanks=0A a lot. AR=0A=0A=0A --0-1540732007-1268163282=:21952 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

I have a molecular system with two cation= s. I have tried ONIOM with the =0Afollowing line in the route section. Howe= ver this does not generate any =0Asurface (HOMO) in gaussview when opening = the checkpoint file.  Thanks for your suggestions in advance

**= ***************************************************************************= **
#p=0A oniom(uhf/sto-3g*:uhf/sto-3g*)  nosymm  charge
1 2 1 2 1 2  ; =0Atwo molecules with unity charge on each

&nb= sp;            =     ; Two Cation structures with  layers H & L
point charges **************************************************************************= *****

Thanks=0A a lot.
AR

=0A=0A --0-1540732007-1268163282=:21952--