From owner-chemistry@ccl.net Wed Jul 4 02:00:00 2007 From: "Eric Scerri scerri++chem.ucla.edu" To: CCL Subject: CCL: special issue of FOCH on Mendeleev and the Periodic System Message-Id: <-34640-070703170918-16725-ii+tHa2knB4WMSV54aO/WA.:.server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-32--972908611 Date: Tue, 3 Jul 2007 12:58:41 -0700 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Eric Scerri [scerri%a%chem.ucla.edu] --Apple-Mail-32--972908611 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=WINDOWS-1252; delsp=yes; format=flowed Foundations of Chemistry, volume 9, issue 2, July, 2007. > > > Editorial 26 > Special issue on Mendeleev and the periodic system > Author > Eric R. Scerri > > The chemical =91Knight=92s Move=92 relationship: what is its = significance? > Authors > Geoff Rayner-Canham and Megan Oldford > > Where to put hydrogen in a periodic table? > Author > Michael Laing > > Recommended Questions on the Road towards a Scientific Explanation =20 > of the Periodic System of Chemical Elements with the Help of the =20 > Concepts of Quantum Physics > Author > W. H. Eugen Schwarz > > Mathematical Aspects of the Periodic Law > Authors > Guillermo Restrepo and Leonardo Pach=F3n > > Book Review of, > Eric R. Scerri, The Periodic Table: its Story and its Significance > Oxford University Press, 2007, xxii + 346 pp, ISBN: 0-19-530573-6 > Author > G. W. Rayner-Canham > > ------------------------------------------------------------------------=20= ------------------------------------------------------------------------=20= ---------------------------- > (issue 3 will comprise of the second part of this special issue on =20 > Mendeleev and the periodic table.) > > > > > > > > > > > > > > > --Apple-Mail-32--972908611 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=WINDOWS-1252 Foundations of Chemistry, volume 9, issue 2, July, = 2007.


Editorial 26
Special issue on Mendeleev and the periodic = system
Author

The chemical =91Knight=92s Move=92 = relationship: what is its significance?
Authors

Where to put hydrogen in a periodic = table?
Author

Recommended Questions on the Road towards a = Scientific Explanation of the Periodic System of Chemical Elements with = the Help of the Concepts of Quantum = Physics
Author

Mathematical Aspects of the Periodic = Law
Authors

Book Review of,
Eric R. Scerri, The Periodic Table: its Story = and its Significance
Oxford University Press, 2007, xxii=A0+=A0346 pp, = ISBN:=A00-19-530573-6
Author


----------------= --------------------------------------------------------------------------= --------------------------------------------------------------------------= --------

(issue 3 = will comprise of the second part of this special issue on Mendeleev and = the periodic table.)










= --Apple-Mail-32--972908611-- From owner-chemistry@ccl.net Wed Jul 4 03:29:00 2007 From: "David van der Spoel spoel(!)xray.bmc.uu.se" To: CCL Subject: CCL: Implementing polarizable models Message-Id: <-34641-070704024245-18500-3kdgZWOeiMAJ+iavF1t5mw#%#server.ccl.net> X-Original-From: David van der Spoel Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 04 Jul 2007 08:04:41 +0200 MIME-Version: 1.0 Sent to CCL by: David van der Spoel [spoel^^xray.bmc.uu.se] Caleb Carlin cmcarlin_._mtu.edu wrote: > Hi all, > I am trying to test the various water models to determine the most > accurate for use in a larger system. I have run into problems > implementing the PPC and SPC/FW models on Gromacs as there seems to be > no native support for calculating local electric fields. Is it possible > to implement polarizable models in Gromacs? If not, what package is > needed to run such a system? > > Thank you for any help. > Caleb Carlin Gromacs supports charges on a spring (shell/drude) and we have implemented a number of these models from the literature, including from Charmm (Roux/McKerell), from Van Gunsteren and some of our own. I'm not sure which models you a re referring to here. Do you have a more concise description or a literature reference? -- David van der Spoel, Ph.D. Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. spoel||xray.bmc.uu.se spoel||gromacs.org http://folding.bmc.uu.se From owner-chemistry@ccl.net Wed Jul 4 05:47:00 2007 From: "Hazai Eszter eszter.hazai]_[virtuadrug.com" To: CCL Subject: CCL: molecular modeling for pharmacy students Message-Id: <-34642-070704054347-4070-CFYjEL0H+ZSG561nOz3BRg[#]server.ccl.net> X-Original-From: "Hazai Eszter" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 4 Jul 2007 11:43:20 +0200 MIME-Version: 1.0 Sent to CCL by: "Hazai Eszter" [eszter.hazai###virtuadrug.com] Hi, Maybe docking of a drug to a protein would be nice. For docking you could use autodock. For protein and ligand representation Pymol is great. Eszter.Hazai###virtuadrug.com -----Original Message----- > From: owner-chemistry###ccl.net [mailto:owner-chemistry###ccl.net] Sent: Tuesday, July 03, 2007 10:22 PM To: Hazai, Eszter Subject: CCL: molecular modeling for pharmacy students Sent to CCL by: "Arthur G. Cox" [acox%x%southuniversity.edu] I am trying to formulate a 3 hour computer laboratory exercise to illustrate the use of computers in drug design for pharmacy students. Can anyone point me towards recources or software that could be useful in this regard? Thanks -Art Coxhttp://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 Jul 4 06:22:00 2007 From: "izwan zainurul zainurulizwan80,+,yahoo.com" To: CCL Subject: CCL: book Message-Id: <-34643-070704060142-11504-vUdw6sPzBMXnB/hh0rJP5Q!=!server.ccl.net> X-Original-From: izwan zainurul Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-72173288-1183543276=:5500" Date: Wed, 4 Jul 2007 03:01:16 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: izwan zainurul [zainurulizwan80*o*yahoo.com] --0-72173288-1183543276=:5500 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hai all, can someone suggest to me any books that discuss about 1. Binding Energy 2. Energy of formation of complex best wishes, -izwan --------------------------------- Yahoo! oneSearch: Finally, mobile search that gives answers, not web links. --0-72173288-1183543276=:5500 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hai all,
 
can someone suggest to me any books that discuss about
1. Binding Energy
2. Energy of formation of complex
 
best wishes,
-izwan
 

Yahoo! oneSearch: Finally, mobile search that gives answers, not web links. --0-72173288-1183543276=:5500-- From owner-chemistry@ccl.net Wed Jul 4 06:57:00 2007 From: "James Robinson James.Robinson(-)prosonix.co.uk" To: CCL Subject: CCL: molecular modeling for pharmacy students Message-Id: <-34644-070704055951-10505-WH5Ot1LEgx23bcA5RJ0LNw[-]server.ccl.net> X-Original-From: "James Robinson" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 4 Jul 2007 10:59:33 +0100 MIME-Version: 1.0 Sent to CCL by: "James Robinson" [James.Robinson*o*prosonix.co.uk] I strongly suggest you use MOE software, go to http://www.chemcomp.com Show a some protein modeling, library QSAR and finally dock the molecules. It is easy, very cheap for academics and is used by industry. It runs on most computer platforms. Many other industrial packages do run on windows but are migrations of unix systems. Dr J Robinson, UK -----Original Message----- > From: owner-chemistry%x%ccl.net [mailto:owner-chemistry%x%ccl.net] Sent: 03 July 2007 21:22 To: James Robinson Subject: CCL: molecular modeling for pharmacy students Sent to CCL by: "Arthur G. Cox" [acox%x%southuniversity.edu] I am trying to formulate a 3 hour computer laboratory exercise to illustrate the use of computers in drug design for pharmacy students. Can anyone point me towards recources or software that could be useful in this regard? Thanks -Art Coxhttp://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 Jul 4 07:32:00 2007 From: "C Anthony Lewis calewis##plymouth.ac.uk" To: CCL Subject: CCL: Managing downloaded reference pdf files Message-Id: <-34645-070702105935-19469-7dzwJTqtVCvYrEDS6BOTJA=server.ccl.net> X-Original-From: "C Anthony Lewis" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 2 Jul 2007 15:26:53 +0100 MIME-Version: 1.0 Sent to CCL by: "C Anthony Lewis" [calewis%%plymouth.ac.uk] Hi, You can index PDFs and a lot more using Quaneko (http://quaneko.sourceforge.net/). It doesn't exactly produce HTML but it might do the job... Anthony Lewis -----Original Message----- > From: owner-chemistry]_[ccl.net [mailto:owner-chemistry]_[ccl.net] Sent: 02 July 2007 14:27 To: C Anthony Lewis Subject: CCL: Managing downloaded reference pdf files Sent to CCL by: "Bhabani S Mallik" [mbhabani_+_yahoo.com] Dear All, I want to manage all my reference pdf files ( huge number) with a proper way. I mean is there any software which can convert all my files to browsable html pages with title, author, year of publication and a link to that pdf file ?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 Jul 4 08:07:00 2007 From: "Sherwood, P \(Paul\) p.sherwood:+:dl.ac.uk" To: CCL Subject: CCL: Managing downloaded reference pdf files Message-Id: <-34646-070704072417-4017-OaGWYa/oN2V+ngBrcEu8uA^server.ccl.net> X-Original-From: "Sherwood, P \(Paul\)" Content-Class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 4 Jul 2007 11:40:36 +0100 MIME-Version: 1.0 Sent to CCL by: "Sherwood, P \(Paul\)" [p.sherwood(0)dl.ac.uk] I think it would also be worth looking at Zotero (plug in for Firefox). Like most of the other tools, it won't extract the info from the PDF but it works well with Google Scholar, Pub Med, ISI WoK and the like so you won't have to hand-enter the bibliographic data. Paul >> -----Original Message----- >> From: owner-chemistry*|*ccl.net [mailto:owner-chemistry*|*ccl.net] >> Sent: 02 July 2007 14:27 >> To: Sherwood, P (Paul) >> Subject: CCL: Managing downloaded reference pdf files >> >> >> >> Sent to CCL by: "Bhabani S Mallik" [mbhabani_+_yahoo.com] >> Dear All, >> >> I want to manage all my reference pdf files ( huge number) >> with a proper way. >> I mean is there any software which can convert all my files >> to browsable >> html pages with title, author, year of publication and a >> link to that pdf file ? >> >> >> >> -= This is automatically added to each message by the >> mailing script =- >> To recover the email address of the author of the message, >> please change>> Conferences: >> http://server.ccl.net/chemistry/announcements/conferences/ >> >> Search Messages: http://www.ccl.net/htdig (login: ccl, >> Password: search)>> >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- >> +-+-+-+-+-+ >> >> >> >> >> From owner-chemistry@ccl.net Wed Jul 4 08:44:01 2007 From: "Dan T Major majort%%mail.biu.ac.il" To: CCL Subject: CCL:G: DFT programs for metal surfaces/clusters Message-Id: <-34647-070704082325-17769-IG5AUtvKmGvPVqouAsGBcw_._server.ccl.net> X-Original-From: "Dan T Major" Date: Wed, 4 Jul 2007 08:23:22 -0400 Sent to CCL by: "Dan T Major" [majort{}mail.biu.ac.il] Dear ccl'ers, I was wondering if somebody has experience with several "leading" DFT packages applicable to metal surfaces/cluster and their interaction with organic compounds (e.g. Gaussian, ADF, Castep, DMol3, Demon, Jaguar). If yes, would you be willing to make a comparison according to some of the following (and maybe more): 1) Reliability of results (If "leading" packages, shouldn't be an issue...) 2) Stability of code (e.g. SCF/geometry convergence) 3) Easy of use for graduate level students (computational chemists and experimental chemists with an understanding of the basic methods, but not computer wizards) 4) Generality (e.g. of available functionals, basis sets, periodic boundary conditions, spectral properties, dynamics, etc) 5) Multiple hard/software platforms 6) Parallelized 7) Cost (last but not least) Thank you, Dan From owner-chemistry@ccl.net Wed Jul 4 09:35:00 2007 From: "luo luo#,#marine.usf.edu" To: CCL Subject: CCL: book on binding energies Message-Id: <-34648-070704091345-24563-pScoQpqwChOA5Ddn4UHZrA:server.ccl.net> X-Original-From: "luo" Content-Type: multipart/alternative; boundary="----=_NextPart_000_005D_01C7BE17.4E71E200" Date: Wed, 4 Jul 2007 08:42:51 -0700 MIME-Version: 1.0 Sent to CCL by: "luo" [luo*o*marine.usf.edu] This is a multi-part message in MIME format. ------=_NextPart_000_005D_01C7BE17.4E71E200 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear buddy: Please try my new book, Comprehensive Handbook of Chemical Bond = Energies", and click at the web for more info http://www.crcpress.com/shopping_cart/products/product_detail.asp?sku=3D7= 366&isbn=3D9780849373664&parent_id=3D&pc=3D Any question is welcomed. Luo =3D=3D=3D=3D ----- Original Message -----=20 From: izwan zainurul zainurulizwan80,+,yahoo.com=20 To: Luo, Yu-Ran =20 Sent: Wednesday, July 04, 2007 3:01 AM Subject: CCL: book Hai all, =20 can someone suggest to me any books that discuss about=20 1. Binding Energy=20 2. Energy of formation of complex =20 best wishes, -izwan =20 -------------------------------------------------------------------------= ----- Yahoo! oneSearch: Finally, mobile search that gives answers, not web = links. ------=_NextPart_000_005D_01C7BE17.4E71E200 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear buddy:
 
Please try my new book, Comprehensive = Handbook of=20 Chemical Bond Energies", and click at the web for more = info
http://www.= crcpress.com/shopping_cart/products/product_detail.asp?sku=3D7366&isb= n=3D9780849373664&parent_id=3D&pc=3D
 
Any question is welcomed.
 
Luo
=3D=3D=3D=3D
----- Original Message -----
From:=20 izwan=20 zainurul zainurulizwan80,+,yahoo.com
Sent: Wednesday, July 04, 2007 = 3:01=20 AM
Subject: CCL: book

Hai=20 all,
 
can = someone=20 suggest to me any books that discuss about =
1. = Binding Energy=20
2. = Energy of=20 formation of complex
 
best=20 wishes,
-izwan
 

Yahoo! oneSearch: Finally, mobile=20 search that gives answers, not web links. = ------=_NextPart_000_005D_01C7BE17.4E71E200-- From owner-chemistry@ccl.net Wed Jul 4 11:20:00 2007 From: "Phil Hultin hultin[-]cc.umanitoba.ca" To: CCL Subject: CCL: molecular modeling for pharmacy students Message-Id: <-34649-070704111710-10441-SyRiFbMDgTgNYq5qCWjzkw{:}server.ccl.net> X-Original-From: "Phil Hultin" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 4 Jul 2007 09:38:28 -0500 MIME-Version: 1.0 Sent to CCL by: "Phil Hultin" [hultin**cc.umanitoba.ca] I did a series of 4 3-hour workshops on molecular modeling (as distinct from quantum mechanical calculations) for 4th-year honours chemistry and biochemistry students this year. My experience suggested to me that perhaps you are being over-optimistic if you want to do something meaningful with "computers in drug design" in just a single 3 hour session. You face several challenges, some of which I suspect will be more severe with Pharmacy students than they were with Chemistry students - but even Chemistry students struggled with some ideas that just don't get much coverage in typical undergraduate curricula. 1) The concept of a potential energy surface. Seems kind of obvious when you've been using computational methods for a while but it is surprising how this idea gets mixed up in students' minds. 2) Energy minimization methods - a "minimization" is not an automatic method of finding "the best geometry" but that is how many undergraduate students perceive it. I found several times that students would arrive at bizarre structures but would not question the result because "I did a minimization!" 3) Understanding the results - I found that students tended to focus on one thing only: the "final energy". In a group of almost 20 students, about 3/4 of them never even drew the structure corresponding to the minimum energy. When asked to discuss why this structure was lower in energy than an alternative structure that came from the modeling, most of them did not look at the specific interactions that we had discussed and that were the building blocks for the force fields we had used (another concept they had trouble with). I won't even get into the issues of dealing with multiple minima and ensemble averages, but suffice to say that at least in our undergraduate program the students never do quantitative conformational analysis of systems much more complicated than n-butane. Suddenly they are being asked to carry out a computational exploration of a drug/receptor complex and they just don't have all the conceptual tools to understand what is going on. Finally, you come to actually using the programs available. Yes, the typical undergraduate is "more computer literate" than was the case even 5 years ago, but what does that actually mean? The students today know how to download music from iTunes, and how to read their Hotmail, and how to sign on to Facebook, but the majority of them know nothing at all about how to actually run a computer. So, now you want them to run a molecular modeling program. If you have a budget you can buy several licenses of a program like Hyperchem which is fairly easy to use from the students' point of view (although perhaps not the professional choice for computational research), but if you have to rely on freeware you have a problem. 1) UNIX or LINUX-based programs that are used by most researchers are out of the question for most undergraduates. It would take several hours just to get them to understand how to start up a text editor, write an input file, use it to start a job, then open the output file and find the results. It gets worse if the program requires that you build topology files etc before submitting the actual calculation (eg. Gromacs). 2) Windows-based freeware like ArgusLab or Tinker appear to be good choices but I have found that they don't work on all computers. If you have a dedicated computer lab you can install the programs and figure out whether they are compatible in advance, but it is surprising how many problems can arise from differences in the hardware from one computer to the next. I thoroughly validated some exercises on ArgusLab and Tinker with my own computer, only to find that the programs crashed for unexplained reasons on other machines, while they worked on another subset of hardware. (Please, let's not get into Mac vs. Windows here - the reality is that we are probably talking about Windows machines). I encourage you to do something with modeling in your class, but in 3 hours you will barely be able to give them the conceptual foundation to understand how to search for and identify the energetically relevant minima (in the gas phase) for the drug by itself. I don't think it is very useful just to give them a set of step-by-step instructions for a program and get them to push the buttons without understanding what they are doing. Dr. Philip G. Hultin Professor of Chemistry, University of Manitoba Winnipeg, MB R3T 2N2 hultin ~ cc.umanitoba.ca http://umanitoba.ca/chemistry/people/hultin -----Original Message----- > From: owner-chemistry ~ ccl.net [mailto:owner-chemistry ~ ccl.net] Sent: July 3, 2007 3:22 PM To: Hultin, Philip G. Subject: CCL: molecular modeling for pharmacy students Sent to CCL by: "Arthur G. Cox" [acox%x%southuniversity.edu] I am trying to formulate a 3 hour computer laboratory exercise to illustrate the use of computers in drug design for pharmacy students. Can anyone point me towards recources or software that could be useful in this regard? Thanks -Art Coxhttp://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 Jul 4 12:29:00 2007 From: "Oleksandr Oleksandras nablaoblada*yahoo.com" To: CCL Subject: CCL:G: limited integer representation in Gaussian, bad length for file. Message-Id: <-34650-070704081103-5757-IswKAodyLVcrj0lj7gdZkg-$-server.ccl.net> X-Original-From: "Oleksandr Oleksandras" Date: Wed, 4 Jul 2007 08:11:00 -0400 Sent to CCL by: "Oleksandr Oleksandras" [nablaoblada:yahoo.com] Hi Does anybody know how to overcome the following error in Gaussian "Estimate disk for full transformation -677255533 words. Semi-Direct transformation. Bad length for file." Thank you Oleksandr From owner-chemistry@ccl.net Wed Jul 4 15:38:00 2007 From: "Alexander Isaeyv alex]~[ccmsi.us" To: CCL Subject: CCL:G: limited integer representation in Gaussian, bad length for file. Message-Id: <-34651-070704153627-25207-81nlJqED4BzU/h2gHouYRw-*-server.ccl.net> X-Original-From: "Alexander Isaeyv" Content-Type: text/plain; charset=us-ascii Date: Wed, 4 Jul 2007 14:36:20 -0500 Mime-Version: 1.0 Sent to CCL by: "Alexander Isaeyv" [alex~!~ccmsi.us] Oleksandr, It looks like there is not enough disk space. Try to increase it with MaxDisk keyword. http://www.gaussian.com/g_ur/k_maxdisk.htm However, depending on your hardware and/or gaussian version you might be limited to 2gb per file. In this case you can split rwf file using the following keyword: %RWF=loc1,size1,loc2,size2, ... Hope this will help, Alexandr ------------------------------------------------------- Alexandr Isayev, Graduate Research Assistant, and System Administrator ]=[ Computational Center for Molecular Structure and Interactions (CCMSI), Jackson State University, Jackson, MS USA Tel: +(601) 979-1134 e-mail: alex(at)ccmsi.us Web: http://www.ccmsi.us -------------------------------------------------------- ---------- Original Message ---------------------------------- > From: "Oleksandr Oleksandras nablaoblada*yahoo.com" Reply-To: "CCL Subscribers" Date: Wed, 4 Jul 2007 08:11:00 -0400 > >Sent to CCL by: "Oleksandr Oleksandras" [nablaoblada:yahoo.com] >Hi >Does anybody know how to overcome the following error in Gaussian >"Estimate disk for full transformation -677255533 words. Semi-Direct transformation. >Bad length for file." >Thank you >Oleksandr> > > > From owner-chemistry@ccl.net Wed Jul 4 23:49:00 2007 From: "Arvydas Tamulis tamulis_._mserv.itpa.lt" To: CCL Subject: CCL:G: Problems with oscillator strengths in TDDFT Message-Id: <-34652-070704031122-28114-rtT1OHlLGJVqBW7/EztKpA(a)server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Wed, 4 Jul 2007 09:41:22 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis.:.mserv.itpa.lt] Dear Colleagues, We have calculated spectrum and oscillator strengths of D3 symmetry complex [Ru(bpy)3]2+ using TDDFT B3LYP with the LanL2DZ basis set and IEFPCM or COSMO water solvent shell models in Gaussian03 or ORCA program packages. We have received two singlet-E lines: 456.18 nm (0.0140 oscillator strength) and 435.61 nm (0.1373 oscillator strength). Experiment of [Ru(bpy)3]2+ derivatives gives two peaks: one at about 450 nm (intensity 1.0 arbitrary units) and the other near 430 nm (intensity 0.6 arbitrary units) therefore the values of our calculated intensities are reversible in comparison with experiment. Oscillator strength calculations done by G03 and ORCA are exactly the same wrong calculating with PBEPBE potential using 6-311G* basis set. My impression is that it is something wrong in B3LYP, PBEPBE potentials when calculating oscillator strengths by Gaussian03 and ORCA programs of the D3 symmetry complexes and their derivatives while the values of spectral lines are exactly good. It is interesting that even ZINDO gives the right intensities in comparison with experiment but the values of spectral lines are shifted strongly. Maybe you can advise some good program with DFT potential/basis set for the calculations of right oscillator strengths of the D3 symmetry complexes and their derivatives? In the case if you are far from the field of calculations of oscillator strengths in G03 or ORCA, would you please to forward my question to developers of program packages who are working on subroutine of calculations of oscillator strengths in G03, ORCA or people who possesses the good subroutine. For regular organic compounds the oscillator strengths obtained by TDDFT in G03 and ORCA are good. More about our research you can see in our website www.itpa.lt/~tamulis/ and press on button For PACE project WEBsite With best regards, Arvydas Tamulis