From owner-chemistry@ccl.net Wed Jun 5 01:24:00 2013 From: "Andreas Klamt klamt/./cosmologic.de" To: CCL Subject: CCL:G: charge cavity in a continium model Message-Id: <-48790-130605012314-18995-PSxqBoH1970LiaAhDeZ3Ng(0)server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Wed, 05 Jun 2013 07:23:01 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt%x%cosmologic.de] Dear Walter, any kind of COSMO implementation, e.g. in TURBOMOLE, but most likely as well in ADF, C-PCM (in Gaussian) .... would automatically do such neutralization if you chose eps=infinity (or a very large epsilon). And I was told that this is a viable trick to get highly charged system converged. Best regards Andreas Am 04.06.2013 02:53, schrieb Walter Ca on wcanon(-)ciq.uchile.cl: > Sent to CCL by: "Walter Ca on" [wcanon.]*[.ciq.uchile.cl] > Their CCL subscribers, > I have the following problem, I have an inorganic molecule with a charge of -12, in which the metal centres (vanadium) are V(IV). I am trying to optimized this structure with different ratios of V(IV) and V(V) centers, because the majority of this systems have different ratios between V(V) and V(IV). I have try to optimized these structures with G09, siesta and ADF, but I haven reach a good end. > I have an idea of using some kind of charge cavity like a solvent model, but with charge to get neutral charge for the system, does anyone knows if this is possible with one of the three programs I mentioned before? > Thanks in Advance. > Walter> > > -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt]*[cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Wed Jun 5 02:45:01 2013 From: "Tina Ritschel t.ritschel{:}cmbi.ru.nl" To: CCL Subject: CCL: Chemical Discovery & Design Course REGISTER NOW Message-Id: <-48791-130605024338-24763-VN9RSzBLhaKS6hQf0yRYbA---server.ccl.net> X-Original-From: "Tina Ritschel" Date: Wed, 5 Jun 2013 02:43:37 -0400 Sent to CCL by: "Tina Ritschel" [t.ritschel^^cmbi.ru.nl] International Chemical Discovery & Design Course, 1-12 July 2013, Nijmegen. I would like to draw your attention to the 10th annual International Chemical Discovery & Design Course (http://www.cmbi.ru.nl/ICDD2013), which will be held from July 1st till July 12th at the Radboud University Nijmegen. The course is jointly organized by the Computational Drug Discovery (CDD) group of the Centre for Molecular and Biomolecular Informatics (CMBI), The Netherlands eScience Center, and The Netherlands Bioinformatics Centre (NBIC). This course covers the recent advances in discovery informatics, with a focus on the application of escience to real life problems. The course, combining practicals and lectures, will introduce and discuss different scientific concepts as well as providing an opportunity to gain practical experience using industry standard software. You can expect lectures and practicals on the following topics (see also the attachment for the complete programme): Introduction to Computational Discovery & Design. Comparative Protein Modelling. Sequence Retrieval, Analysis and Alignment Techniques. Computational Medicinal Chemistry; Molecular Descriptors & Library Design. The Application of Computational Drug Design to Real Life Problems. Molecular Docking and Virtual Screening. Advanced 3D Database Searches and Scaffold Hopping. QSAR and COMFA methods. Structure Based Drug Design Techniques. Text Mining. The course is targeted to MSc students, PhD students and post-docs. A basic background in bioinformatics or computational chemistry is a prerequisite for attendance. Registration is now open at: http://www.nbic.nl/education/nbic-phd- school/enrolment/application-international-chemical-discovery-and-design- course/ Furthermore, as part of this course, on July 5th, there will be the Dutch Computers in Chemistry Symposium, in Amsterdam (http://esciencecenter.nl/event-page/dutch-computers-in-chemistry-symposium- 2013). From owner-chemistry@ccl.net Wed Jun 5 10:31:00 2013 From: "=?ISO-8859-1?B?V2FsdGVyIENh8fNu?= wcanon%x%ciq.uchile.cl" To: CCL Subject: CCL:G: charge cavity in a continium model Message-Id: <-48792-130605102727-22103-thPzpW4xEijjir9kKaCJBQ=server.ccl.net> X-Original-From: =?ISO-8859-1?B?V2FsdGVyIENh8fNu?= Content-Type: multipart/alternative; boundary=047d7b10caa39ab57e04de68fd13 Date: Wed, 5 Jun 2013 10:26:39 -0400 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?B?V2FsdGVyIENh8fNu?= [wcanon.:.ciq.uchile.cl] --047d7b10caa39ab57e04de68fd13 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Andreas, thanks for you advices. One question, what do you put for this calculation in the stoichiometry and solventname or you can left this part blank? Thanks again for your help Best regards Walter 2013/6/5 Andreas Klamt klamt/./cosmologic.de > > Sent to CCL by: Andreas Klamt [klamt%x%cosmologic.de] > Dear Walter, > > any kind of COSMO implementation, e.g. in TURBOMOLE, but most likely as > well in ADF, C-PCM (in Gaussian) .... would automatically do such > neutralization if you chose eps=3Dinfinity (or a very large epsilon). And= I > was told that this is a viable trick to get highly charged system converg= ed. > > Best regards > > Andreas > > > Am 04.06.2013 02:53, schrieb Walter Ca on wcanon(-)ciq.uchile.cl: > >> Sent to CCL by: "Walter Ca on" [wcanon.]^[.ciq.uchile.cl] >> Their CCL subscribers, >> I have the following problem, I have an inorganic molecule with a charge >> of -12, in which the metal centres (vanadium) are V(IV). I am trying to >> optimized this structure with different ratios of V(IV) and V(V) centers= , >> because the majority of this systems have different ratios between V(V) = and >> V(IV). I have try to optimized these structures with G09, siesta and ADF= , >> but I haven reach a good end. >> I have an idea of using some kind of charge cavity like a solvent model, >> but with charge to get neutral charge for the system, does anyone knows = if >> this is possible with one of the three programs I mentioned before? >> Thanks in Advance. >> Walter> >> >> >> > > -- > Prof. Dr. Andreas Klamt > CEO / Gesch=E4ftsf=FChrer > COSMOlogic GmbH & Co. KG > Imbacher Weg 46 > D-51379 Leverkusen, Germany > > phone +49-2171-731681 > fax +49-2171-731689 > e-mail klamt]^[cosmologic.de > web www.cosmologic.de > > [University address: Inst. of Physical and > Theoretical Chemistry, University of Regensburg] > > HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt > Komplementaer: COSMOlogic Verwaltungs GmbH > HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt > > > > -=3D This is automatically added to each message by the mailing script = =3D-> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --=20 Walter Alberto Ca=F1=F3n Mancisidor Doctor en Qu=EDmica Laboratorio de Magnetismo Molecular Center for the Development of Nanoscience and Nanotechnology (CEDENNA) Tel: 56 (2) 2978-2987; 56 (2) 27181031 wcanon_._ciq.uchile.cl --047d7b10caa39ab57e04de68fd13 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Andreas, thanks for you advices. =
One question, what do you put for this calculation in the stoichi= ometry and solventname or you can left this part blank?
Thanks again for your= help
Best regards
Walter


2013/6/5 Andreas Klamt klamt/./cosmologic.de <owner-chemistry_._ccl.= net>

Sent to CCL by: Andreas Klamt [klamt%x%cosmologic.de]
Dear Walter,

any kind of COSMO implementation, e.g. in TURBOMOLE, but most likely as wel= l in ADF, C-PCM (in Gaussian) .... would automatically do such neutralizati= on if you chose eps=3Dinfinity (or a very large epsilon). And I was told th= at this is a viable trick to get highly charged system converged.

Best regards

Andreas


Am 04.06.2013 02:53, schrieb Walter Ca on wcanon(-)ciq.uchile.cl:
Sent to CCL by: "Walter =A0Ca =A0on" [wcanon.]^[.ciq.uchile.cl]
Their CCL subscribers,
I have the following problem, I have an inorganic molecule with a charge of= -12, in which the metal centres (vanadium) are V(IV). I am trying to optim= ized this structure with different ratios of V(IV) and V(V) centers, becaus= e the majority of this systems have different ratios between V(V) and V(IV)= . I have try to optimized these structures with G09, siesta and ADF, but I = haven reach a good end.
I have an idea of using some kind of charge cavity like a solvent model, bu= t with charge to get neutral charge for the system, does anyone knows if th= is is possible with one of the three programs I mentioned before?
Thanks in Advance.
Walter>




--
Prof. Dr. Andreas Klamt
CEO / Gesch=E4ftsf=FChrer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone =A0 +49-2171-731681
fax =A0 =A0 +49-2171-731689
e-mail =A0klamt]^[cosmol= ogic.de
web =A0 =A0 www.cosm= ologic.de

[University address: =A0 =A0 =A0Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt



-=3D This is automatically added to each message by the mailing script =3D-=
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--
Walter Alberto Ca=F1=F3= n Mancisidor
Doctor en Qu=EDmica
Laboratorio de Magnetismo Molecular<= br>Center for the Development of Nanoscience and Nanotechnology (CEDENNA) <= br> Tel: 56=20 (2) 2978-2987; 56 (2) 27181031
wcanon_._ciq.uchile.cl
--047d7b10caa39ab57e04de68fd13-- From owner-chemistry@ccl.net Wed Jun 5 11:05:00 2013 From: "Carles Bo cbo^^^iciq.cat" To: CCL Subject: CCL: charge cavity in a continium model Message-Id: <-48793-130604104305-14241-o+NvvOKiLTeair8dvFt/Jg:server.ccl.net> X-Original-From: Carles Bo Content-ID: <9515C8C4AD4B464DA742DD5DDBA3E44B:ICIQ.ES> Content-Language: es-ES Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 4 Jun 2013 14:42:55 +0000 MIME-Version: 1.0 Sent to CCL by: Carles Bo [cbo/a\iciq.cat] Hi all, We got some experience with giant inorganic clusters (nanocapsules), charged -12, -20, -24, -28, -42 ... COSMO & ADF performs pretty well. The problem is not to stabilize the negative charge. Normally, if you are encountering SCF problems is because you are dealing with open-shell mixed-valence species. DFT can hardly handle those. In other cases, introducing cations is absolutely needed, but often, who knows where the cations are? Even crystallographers fail. Carles ---------------------------------------------------------------------------- Prof. Carles Bo Institute of Chemical Research of Catalonia (ICIQ) Avda. Països Catalans, 16 43007 - Tarragona (Spain) Phone. Office:+34-977920201. Mobile:+34-616586399 Fax. +34 - 977920231 cbo*o*iciq.cat www.iciq.cat ---------------------------------------------------------------------------- This message is intended for the addressee or its representative only. Any form of unauthorized use, publication, reproduction, copying or disclosure of the content of this e-mail is not permitted. If you are not the intended recipient of this e-mail message and its contents, please notify the sender immediately and delete this message and all its attachments subsequently. On Jun 4, 2013, at 9:49 AM, Fedor Goumans goumans#scm.com wrote: Sent to CCL by: Fedor Goumans [goumans.:.scm.com] Dear Walter, It's indeed quite conceivable that modeling a cluster with such a large negative charge will give you all sorts of pain. While you may use continuum solvation like COSMO to try to stabilize these charges, it may be more fruitful to think about another set-up of your molecule e.g. including counter ions. It is not likely that such a negatively charged anion will exist as a 'bare species' even in solution. If you send us your structure (and more info about the total system you are trying to model) to support{}scm.com we can think along with you. Best wishes, Fedor On 6/4/2013 2:53 AM, Walter Ca on wcanon(-)ciq.uchile.cl wrote: Sent to CCL by: "Walter Ca on" [wcanon.{}.ciq.uchile.cl] Their CCL subscribers, I have the following problem, I have an inorganic molecule with a charge of -12, in which the metal centres (vanadium) are V(IV). I am trying to optimized this structure with different ratios of V(IV) and V(V) centers, because the majority of this systems have different ratios between V(V) and V(IV). I have try to optimized these structures with G09, siesta and ADF, but I haven reach a good end. I have an idea of using some kind of charge cavity like a solvent model, but with charge to get neutral charge for the system, does anyone knows if this is possible with one of the three programs I mentioned before? Thanks in Advance. Walter> -- Dr. T. P. M. (Fedor) Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 F +31 20 598 7629 E-mail: goumans{}scm.com http://www.scm.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Jun 5 11:40:00 2013 From: "Tumpa Sadhukhan t.sadhukhan###chem.iitb.ac.in" To: CCL Subject: CCL: EPR plot through computation Message-Id: <-48794-130605030443-1447-1m0VnVRg+K5Fzxaup6t5iw]|[server.ccl.net> X-Original-From: "Tumpa Sadhukhan" Date: Wed, 5 Jun 2013 03:04:41 -0400 Sent to CCL by: "Tumpa Sadhukhan" [t.sadhukhan=chem.iitb.ac.in] How to get EPR spectra plot after EPR calculation using G09? From owner-chemistry@ccl.net Wed Jun 5 12:16:00 2013 From: "Peter Kraus p.kraus12]*[imperial.ac.uk" To: CCL Subject: CCL: Gaussian: H2O2 on Pt convergence issues Message-Id: <-48795-130605081316-6410-T6LRId/j8ATa682wA+PshA=server.ccl.net> X-Original-From: Peter Kraus Content-Type: multipart/alternative; boundary=089e01184210fdf90404de671e91 Date: Wed, 5 Jun 2013 13:13:09 +0100 MIME-Version: 1.0 Sent to CCL by: Peter Kraus [p.kraus12*imperial.ac.uk] --089e01184210fdf90404de671e91 Content-Type: text/plain; charset=ISO-8859-1 Hello, hopefully I've arrived at the right place with my issue. I'm trying to calculate the vibrational frequencies (and rotational constants) for H2O2 attached to two platinum "sites". The most current .com file I'm using for this job can be found here: http://hpaste.org/89340 The job fails to converge, the current logfile can be found here: http://hpaste.org/89341 I have tried using scf=(qc,calcall,maxcycle=100), guess=huckel, various numbers in scf=(maxcycle=). I have tried pre-optimising of the geometry with hf/sdd, hoping to use that as a starting point for m062x/sdd, but that did not converge either. Any help would be most welcome. Thanks! Peter Kraus --089e01184210fdf90404de671e91 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hello,
hopefully I've arrived = at the right place with my issue. I'm trying to calculate the vibration= al frequencies (and rotational constants) for H2O2 attached to two platinum= "sites". The most current .com file I'm using for this job c= an be found here:

http://hpaste.org= /89340

The job fails to converge, the current logfile can = be found here:

http://hpaste.org/89341

I have tried using scf=3D(qc,calcall,maxcycle=3D100), guess=3Dhuckel,= various numbers in scf=3D(maxcycle=3D). I have tried pre-optimising of the= geometry with hf/sdd, hoping to use that as a starting point for m062x/sdd= , but that did not converge either.

Any help would be most welcome.
Thanks!
Peter Kraus
--089e01184210fdf90404de671e91-- From owner-chemistry@ccl.net Wed Jun 5 12:51:00 2013 From: "Mohammad Halim mhalim4,,uwo.ca" To: CCL Subject: CCL: Essay Competition on Chemical Sciences and its Interfacing Areas Message-Id: <-48796-130605093234-11434-WCoZlSTutogKldQ9mJKrVA-,-server.ccl.net> X-Original-From: "Mohammad Halim" Date: Wed, 5 Jun 2013 09:32:32 -0400 Sent to CCL by: "Mohammad Halim" [mhalim4],[uwo.ca] Dear Researchers, Canadian Chemical Transactions is launching an essay competition worldwide on very recent topics in chemical science and its interfacing areas. We are inviting emerging young researchers (undergraduate and graduate students) to submit an essay (1000-1500 words with 10-20 references) on the selected topics, see the link http://canchemtrans.ca/index.php/essay-competition. We will select Twelve (12) Best Essays which will be published in Canadian Chemical Transactions over the year of 2014 and will provide prize money of $100 (or more) to each winner. Please follow the link for details http://canchemtrans.ca/index.php/essay-competition Canadian Chemical Transactions, ISSN 2291-6458 (Print) and ISSN 2291-6466 (Online), is a recently launched journal that aims to create a borderless platform in scientific research focusing on the field of chemical science and technology. More about our journal can be found in the editorial. http://canchemtrans.ca/uploads/journals/CCT-2013-0001.pdf. This journal is published by Borderless Science Publishing (BN: 836816-3), a non-profit organization registered with Industry Canada, for promoting science without border and barrier. Best regards, Prof. Xuan-Feng Yue Editor-in-Charge Canadian Chemical Transactions Website: http://canchemtrans.ca/ Email: editorial-office,,canchemtrans.ca .................................................................. Mohammad A Halim PhD Candidate, Department of Chemistry The University of Western University Email: mhalim4,,uwo.ca From owner-chemistry@ccl.net Wed Jun 5 13:26:00 2013 From: "Close, David M. CLOSED[]mail.etsu.edu" To: CCL Subject: CCL:G: EPR plot through computation Message-Id: <-48797-130605123434-12979-lDls7mi3bYSeIK4EXavV2A^-^server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 5 Jun 2013 16:34:26 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED|,|mail.etsu.edu] Tumpa: There is no function in Gaussian to obtain an EPR plot. However there are programs that can do this. A lot depends on the nature of the spectra you want. Is this for a powder/solution spectra, or for one orientation in a crystal? Both can be handled by the Maruani and Lefebvre computer simulation program that can use the isotropic or anisotropic hyperfine coupling output from the Gaussian output. This program has been recently updated by Anders Lund. Newer programs supplied with Bruker EPR spectrometers include SimFonia which is easy to use. Regards, Dave Close -----Original Message----- > From: owner-chemistry+closed==etsu.edu=ccl.net [mailto:owner-chemistry+closed==etsu.edu=ccl.net] On Behalf Of Tumpa Sadhukhan t.sadhukhan###chem.iitb.ac.in Sent: Wednesday, June 05, 2013 3:05 AM To: Close, David M. Subject: CCL: EPR plot through computation Sent to CCL by: "Tumpa Sadhukhan" [t.sadhukhan=chem.iitb.ac.in] How to get EPR spectra plot after EPR calculation using G09?http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Jun 5 14:18:00 2013 From: "Brad Rose brose-$-live.com" To: CCL Subject: CCL: EPR plot through computation Message-Id: <-48798-130605141556-3803-eFNcstYRmfpuOYgahVEmUA]![server.ccl.net> X-Original-From: "Brad Rose" Date: Wed, 5 Jun 2013 14:15:55 -0400 Sent to CCL by: "Brad Rose" [brose{:}live.com] You take the g values and the hyperfine coupling constants and use an EPR simulation program. I use Easyspin to plot simulated EPR spectra, this requires Matlab, but I have found this to be the most robust for this. There is also Bruker software that works fairly well, but can be a bit difficult to get a copy. However, be aware that there can be experimental parameters that can make the appearance of the plotted QM calculated spectrum appear completely different than the plot of the experimental. This is why it is usually best to compare the numerical values and not to rely on plots, unless you have an experiment to compare with. Good luck, Brad Rose -----Original Message----- > From: Tumpa Sadhukhan t.sadhukhan###chem.iitb.ac.in Sent: Wednesday, June 05, 2013 12:04 AM To: Rose, Bradley Subject: CCL: EPR plot through computation Sent to CCL by: "Tumpa Sadhukhan" [t.sadhukhan=chem.iitb.ac.in] How to get EPR spectra plot after EPR calculation using G09?http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Jun 5 14:52:00 2013 From: "John Keith john.keith++gmail.com" To: CCL Subject: CCL: Gaussian: H2O2 on Pt convergence issues Message-Id: <-48799-130605141529-3514-xOhILuT4mDVbU8zQKD0/gA-$-server.ccl.net> X-Original-From: John Keith Content-Type: multipart/alternative; boundary=089e013c656a381a0904de6c2e09 Date: Wed, 5 Jun 2013 14:15:20 -0400 MIME-Version: 1.0 Sent to CCL by: John Keith [john.keith#,#gmail.com] --089e013c656a381a0904de6c2e09 Content-Type: text/plain; charset=ISO-8859-1 Dear Peter, you might want to try converging with a DFT-xc functional with * less* or no exact exchange contributions (e.g. M06, PBEPBE, PBE1PBE, or B3LYP). M06-2X is probably not appropriate for transition metals and HF is also definitely not. Pt clusters are notorious for resulting in having multiple low-lying spin states, so finding the correct minimum energy state is not trivial. If you have more problems or want more suggestions feel free to email me privately. Best, --john On Wed, Jun 5, 2013 at 8:13 AM, Peter Kraus p.kraus12]*[imperial.ac.uk < owner-chemistry()ccl.net> wrote: > Hello, > hopefully I've arrived at the right place with my issue. I'm trying to > calculate the vibrational frequencies (and rotational constants) for H2O2 > attached to two platinum "sites". The most current .com file I'm using for > this job can be found here: > > http://hpaste.org/89340 > > The job fails to converge, the current logfile can be found here: > > http://hpaste.org/89341 > > I have tried using scf=(qc,calcall,maxcycle=100), guess=huckel, various > numbers in scf=(maxcycle=). I have tried pre-optimising of the geometry > with hf/sdd, hoping to use that as a starting point for m062x/sdd, but that > did not converge either. > > Any help would be most welcome. > Thanks! > Peter Kraus > --089e013c656a381a0904de6c2e09 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Peter, you might want to try converging with a D= FT-xc functional with less or no exact exchange contributions= (e.g. M06, PBEPBE, PBE1PBE, or B3LYP).=A0 M06-2X is probably not appropria= te for transition metals and HF is also definitely not.=A0 Pt clusters are = notorious for resulting in having multiple low-lying spin states, so findin= g the correct minimum energy state is not trivial.=A0

If you have more problems or want more suggestions feel free to email m= e privately.=A0 Best,

--john


On Wed, Jun 5, 2013 at 8:13 AM, Pete= r Kraus p.kraus12]*[imperial.ac.uk <owner-chemistry()ccl.net> wrote:
Hello,
hopefully I've arrived at the right place with my issue. I'm tr= ying to calculate the vibrational frequencies (and rotational constants) fo= r H2O2 attached to two platinum "sites". The most current .com fi= le I'm using for this job can be found here:

http://hpaste.org= /89340

The job fails to converge, the current logfile can = be found here:

http://hpaste.org/89341

I have tried using scf=3D(qc,calcall,maxcycle=3D100), guess=3Dhuckel,= various numbers in scf=3D(maxcycle=3D). I have tried pre-optimising of the= geometry with hf/sdd, hoping to use that as a starting point for m062x/sdd= , but that did not converge either.

Any help would be most welcome.
Thanks!
Peter Kraus

--089e013c656a381a0904de6c2e09-- From owner-chemistry@ccl.net Wed Jun 5 15:55:00 2013 From: "Jim Kress ccl_nospam- -kressworks.com" To: CCL Subject: CCL:G: EPR plot through computation Message-Id: <-48800-130605151512-28544-3FGNnPUlwe5pwOlFssdnsQ^_^server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 5 Jun 2013 15:15:17 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam#%#kressworks.com] ORCA will do this quite easily and well. http://cec.mpg.de/forum/ Jim -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com:_:ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com:_:ccl.net] On Behalf Of Close, David M. CLOSED[]mail.etsu.edu Sent: Wednesday, June 05, 2013 12:34 PM To: Kress, Jim Subject: CCL:G: EPR plot through computation Sent to CCL by: "Close, David M." [CLOSED|,|mail.etsu.edu] Tumpa: There is no function in Gaussian to obtain an EPR plot. However there are programs that can do this. A lot depends on the nature of the spectra you want. Is this for a powder/solution spectra, or for one orientation in a crystal? Both can be handled by the Maruani and Lefebvre computer simulation program that can use the isotropic or anisotropic hyperfine coupling output from the Gaussian output. This program has been recently updated by Anders Lund. Newer programs supplied with Bruker EPR spectrometers include SimFonia which is easy to use. Regards, Dave Close -----Original Message----- > From: owner-chemistry+closed==etsu.edu]-[ccl.net > [mailto:owner-chemistry+closed==etsu.edu]-[ccl.net] On Behalf Of Tumpa > Sadhukhan t.sadhukhan###chem.iitb.ac.in Sent: Wednesday, June 05, 2013 3:05 AM To: Close, David M. Subject: CCL: EPR plot through computation Sent to CCL by: "Tumpa Sadhukhan" [t.sadhukhan=chem.iitb.ac.in] How to get EPR spectra plot after EPR calculation using G09?http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemis try/sub_unsub.shtmlhttp://www.ccl.net/spammers.txthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Jun 5 16:48:00 2013 From: "kalyan onekalyan^-^yahoo.com" To: CCL Subject: CCL:G: Gaussian: H2O2 on Pt convergence issues Message-Id: <-48801-130605164406-18674-9lH8Vxz7UkPdIV5BTNGMvg : server.ccl.net> X-Original-From: kalyan Content-Type: multipart/alternative; boundary="_3396D7C0-695D-62E3-891D-4E25DE62BC12_" Date: Wed, 5 Jun 2013 22:43:56 +0200 MIME-Version: 1.0 Sent to CCL by: kalyan [onekalyan[-]yahoo.com] --_3396D7C0-695D-62E3-891D-4E25DE62BC12_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Use LANL2DZ and 6-31#g(d,p) with b3lyp/gen opt scf=3Dqc option. After that = run Sdd (output files from previous lanl2dz. it will give you best result in go9 smd version=20 Best Regards=20 Kalyan -----Original Message----- > From: Peter Kraus p.kraus12]*[imperial.ac.uk Sent: 05/06/2013 18:36 To: Dhar, Kalyan kumar Subject: CCL: Gaussian: H2O2 on Pt convergence issues Hello, hopefully I've arrived at the right place with my issue. I'm trying to calc= ulate the vibrational frequencies (and rotational constants) for H2O2 attac= hed to two platinum "sites". The most current .com file I'm using for this = job can be found here: http://hpaste.org/89340 The job fails to converge, the current logfile can be found here: http://hpaste.org/89341 =20 I have tried using scf=3D(qc,calcall,maxcycle=3D100), guess=3Dhuckel, vario= us numbers in scf=3D(maxcycle=3D). I have tried pre-optimising of the geome= try with hf/sdd, hoping to use that as a starting point for m062x/sdd, but = that did not converge either. =20 Any help would be most welcome. Thanks! Peter Kraus = --_3396D7C0-695D-62E3-891D-4E25DE62BC12_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="iso-8859-1"
Use LANL2DZ and 6-31#g(d,p) with b3lyp/gen opt scf= =3Dqc option. After that run Sdd (output files from previous lanl2dz.
it will give you best result in go9 smd  version

Best Regard= s
Kalyan
From: Peter Kraus p.kraus12]*[imperia= l.ac.uk
Sent: 05/06/2013 18:36
To: Dhar, Ka= lyan kumar
Subject: CCL: Gaussian: H2O2 on Pt conv= ergence issues

Hello,
hopefully I've arrived at the right place with my issue. I'm trying to ca= lculate the vibrational frequencies (and rotational constants) for H2O2 att= ached to two platinum "sites". The most current .com file I'm using for thi= s job can be found here:
=0A= =0A=
http://hpaste.org= /89340

The job fails to converge, the current logfile can = be found here:

http://hpaste.org/89341
=0A=
=0A=
I have tried using scf=3D(qc,calcall,maxcycle=3D100), guess=3Dhuckel,= various numbers in scf=3D(maxcycle=3D). I have tried pre-optimising of the= geometry with hf/sdd, hoping to use that as a starting point for m062x/sdd= , but that did not converge either.
=0A=
Any help would be most welcome.
Thanks!
Peter Kraus
=0A= = --_3396D7C0-695D-62E3-891D-4E25DE62BC12_--