From owner-chemistry@ccl.net Wed Sep 27 05:21:01 2006 From: "German Ignacio Sastre Navarro gsastre(0)itq.upv.es" To: CCL Subject: CCL: DLPOLY error mesage Message-Id: <-32640-060927043446-20498-z5416we8AKZrGd2PVZhJXA:server.ccl.net> X-Original-From: German Ignacio Sastre Navarro Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 27 Sep 2006 08:57:21 +0200 MIME-Version: 1.0 Sent to CCL by: German Ignacio Sastre Navarro [gsastre,,itq.upv.es] Dear Sabri, I guess you get that error message after a few steps of simulation, yes? In which case your molecule is initially far from a minimum energy configuration and it just blows up after the simulation starts. You can try all of this in one go: - run at zero kelvin - use the "minimise" or equivalent option (i don't remember the syntaxis) - look at your timestep and make sure is reasonable: otherwise make it smaller Also, if the problem persists check that your alkanthiol is reasonably not too far from an equilibrium geometry. good luck German > Sent to CCL by: "sabri alkis" [alkis*o*ufl.edu] > Dear all, > > I have 6329 atoms(alkanthiol monolayer on gold surface and a silver cluster > on top of these molecules) I used UFF(universal force field) parameters to > calculate the vdw parameters between the atoms. When I run the simulation, I > keep getting this error message "1-4 separation exceeds cutoff range". I > tried different cutoff values but I got the same error message again.. I > looked at the source code but I do not know why I got this message. What do u > guys think the problem is? Is it wrong vdw parameters? What could I try? > Best wishes > Sab..> > > > -- \|/ (o o) --------------------------------------oOO-(_)-OOo--------------------- German Sastre http://www.upv.es/~gsastre Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre+*+itq.upv.es Universidad Politecnica de Valencia Phone: +34-96-387-7803 Av. Los Naranjos s/n, 46022 Valencia (Spain) Fax: +34-96-387-7809 ---------------------------------------------------------------------- oo0 0oo From owner-chemistry@ccl.net Wed Sep 27 05:55:00 2006 From: "Patrick Pang skpang*_*ctimail.com" To: CCL Subject: CCL:G: PCM parameters for nonpolar solvents Message-Id: <-32641-060927053108-4159-uKxuO21mT4w7naKs8bEBYw]![server.ccl.net> X-Original-From: "Patrick Pang" Date: Wed, 27 Sep 2006 05:31:08 -0400 Sent to CCL by: "Patrick Pang" [skpang],[ctimail.com] Dear all, I want to use PCM model implemmented in Gaussian03 to calculate the solvation of molecules in organic solvents. Do you know what parameters including van der Waals radii, scaling factors, ... etc are suitable? My contact e-mail address is "skpang^^^ctimail.com". Thank you for your attention. Patrick Pang From owner-chemistry@ccl.net Wed Sep 27 06:55:00 2006 From: "Grigory Shamov gas5x*bancorp.ru" To: CCL Subject: CCL: Queue Systems for Linux PC Cluster Message-Id: <-32642-060927061058-6284-pHDsReG8D4F4ySgQbhdLdQ^^^server.ccl.net> X-Original-From: Grigory Shamov Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=KOI8-R; format=flowed Date: Wed, 27 Sep 2006 12:33:30 +0400 MIME-Version: 1.0 Sent to CCL by: Grigory Shamov [gas5x : bancorp.ru] Hi Igor, The version you are talking about is many many years old. The current version of OpenPBS called Torque has no such problems, scales well on big clusters, etc. I haven't used commercial PBS Pro since version 5.something, after they had risen license price to the sky, so I don't know if there are great improvements in its current version. But I'd say Torque v.2 isnt worse that the latter PBS Pro I used. Dead nodes and slow response protocol are not an issue anymore. Many problems you are talking about (jobs forever in Q state, etc.) might relate to the dumb standard scheduler, which nobody uses anyways since there is Maui. -- WBR, Grigory Shamov Igor Filippov Contr igorf*_*helix.nih.gov ÐÉÛÅÔ: > Sent to CCL by: "Igor Filippov [Contr]" [igorf-.-helix.nih.gov] > On Tue, 2006-09-26 at 09:34, Karol Langner karol.langner/./kn.pl wrote: > >> ndle such large queues? >> > > I believe PBS cannot handle large queues when a big number of jobs is > submitted _at_once_. > I have used OpenPBS and overall I cannot say that I would recommend it > to anyone - I was surprised to hear that many other people found it > otherwise. Perhaps they've been using the commercial fork - PBSpro, or > some non-standard version of OpenPBS, but stock OpenPBS leaves a lot to > be desired - problems with big job submissions are among the minor > issues compared to the rest. I've never used PBSpro, but considering the > open source version I'm not eager to try. > My topmost problem with OpenPBS is the way it handles failed nodes - if > a node is free, and for some reason - hardware problem etc. - it went > down, PBS marks it as being down and doesn't distribute jobs to that > node, everything as it should be. If, on the other hand, a node running > a job failed - the whole queuing system will get stuck, you won't be > able to submit a job, or check the status with qstat or even kill a job. > The only way out is either to restart the PBS or fix the failed node - > not the best way to have fault tolerance. > Add to that jobs getting stuck in exit status ("E"), jobs getting stuck > forever in queued status ("Q") and you might see that there are reasons > to consider alternatives to PBS. > > Regards, > Igor > From owner-chemistry@ccl.net Wed Sep 27 07:30:00 2006 From: "Adlane sayede adlane.sayede{:}gmail.com" To: CCL Subject: CCL:G: Gaussian 03 and XEON 64-bit Message-Id: <-32643-060927071214-30149-ARmof1Uer7tYW3WEbq6v/g()server.ccl.net> X-Original-From: "Adlane sayede" Content-Type: multipart/alternative; boundary="----=_Part_9231_5945266.1159355523858" Date: Wed, 27 Sep 2006 13:12:03 +0200 MIME-Version: 1.0 Sent to CCL by: "Adlane sayede" [adlane.sayede*gmail.com] ------=_Part_9231_5945266.1159355523858 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Kalju, I am interested to have the specifications (Makefile) for the D02 version with PGI 6.2. Can you send a copy of your makefile ? Thank you Adlane On 9/27/06, Kalju Kahn kalju : chem.ucsb.edu wrote: > > Sent to CCL by: Kalju Kahn [kalju|*|chem.ucsb.edu] > Dear Adlane, > > I was not successful with versions earlier than D02 on Linux with > Intel EM64T Nocona processor. Version D02 compiled fine with PGI 6.1 > but not with PGI 6.2. Please let me know if you get it working with > Intel compilers. > > Kalju > > > ------------------- > > Sent to CCL by: "Adlane sayede" [adlane.sayede^_^gmail.com] > > ------=_Part_3642_30796383.1159267781878 > > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Content-Transfer-Encoding: 7bit > > Content-Disposition: inline > > > > I am trying to compile Gaussian 03 Rev. B05, on Linux with Intel > XEON > > 64-bit, without success. I have both PGI and IFC compilers. Can > > someone please give me some advice? > > > > Thank you in advance. > > > > P.S. : My search in the archive list has been not fruitful > !!!!!!!!!! > > > > Adlane > > > > ------=_Part_3642_30796383.1159267781878 > > Content-Type: text/html; charset=ISO-8859-1 > > Content-Transfer-Encoding: 7bit > > Content-Disposition: inline > > > > 
I am trying to compile Gaussian 03 Rev. B05, on Linux with
> Intel XEON 64-bit, without success. I have both PGI and IFC compilers.
> Can someone please give me some advice? 

Thank you in advance.
> 

P.S. : My search in the archive list has been not fruitful
> !!!!!!!!!!
> > 

Adlane
> > > > ------=_Part_3642_30796383.1159267781878--> > > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+ > > > > > > > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Dr. Kalju Kahn > Department of Chemistry and Biochemistry > University of California, Santa Barbara> > > > ------=_Part_9231_5945266.1159355523858 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Kalju,
I am interested to have the specifications (Makefile) for the D02 version with PGI 6.2. Can you send a copy of your makefile ? Thank you

Adlane

On 9/27/06, Kalju Kahn kalju : chem.ucsb.edu <owner-chemistry ~~ ccl.net> wrote:
Sent to CCL by: Kalju Kahn [kalju|*|chem.ucsb.edu]
Dear Adlane,

I was not successful with versions earlier than D02 on Linux with
Intel EM64T Nocona processor.  Version D02 compiled fine with PGI 6.1
but not with PGI 6.2.  Please let me know if you get it working with
Intel compilers.

Kalju


-------------------
> Sent to CCL by: "Adlane sayede" [adlane.sayede^_^gmail.com]
> ------=_Part_3642_30796383.1159267781878
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> I am trying to compile Gaussian 03 Rev. B05, on Linux with Intel
XEON
> 64-bit, without success. I have both PGI and IFC compilers. Can
> someone please give me some advice?
>
> Thank you in advance.
>
> P.S. : My search in the archive list has been not fruitful
!!!!!!!!!!
>
> Adlane
>
> ------=_Part_3642_30796383.1159267781878
> Content-Type: text/html; charset=ISO-8859-1
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> <pre>I am trying to compile Gaussian 03 Rev. B05, on Linux with
Intel XEON 64-bit, without success. I have both PGI and IFC compilers.
Can someone please give me some advice? <br><br>Thank you in advance.
<br><br>P.S. : My search in the archive list has been not fruitful
!!!!!!!!!!
> <br><br>Adlane</pre>
>
> ------=_Part_3642_30796383.1159267781878-->
>
-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
-+
>
>
>
>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Kalju Kahn
Department of Chemistry and Biochemistry
University of California, Santa Barbara



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------=_Part_9231_5945266.1159355523858-- From owner-chemistry@ccl.net Wed Sep 27 08:05:00 2006 From: "Ozgur Yazaydin yazaydin=-=WPI.EDU" To: CCL Subject: CCL: DLPOLY error mesage Message-Id: <-32644-060927051225-27976-qVFiUmGcik99eAvwodkRXA*server.ccl.net> X-Original-From: "Ozgur Yazaydin" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Wed, 27 Sep 2006 04:25:59 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: "Ozgur Yazaydin" [yazaydin::WPI.EDU] On Tue, September 26, 2006 4:48 pm, sabri alkis alkis . ufl.edu wrote: > Sent to CCL by: "sabri alkis" [alkis*o*ufl.edu] > Dear all, > > I have 6329 atoms(alkanthiol monolayer on gold surface and a silver > cluster on top of these molecules) I used UFF(universal force field) > parameters to calculate the vdw parameters between the atoms. When I run > the simulation, I keep getting this error message "1-4 separation exceeds > cutoff range". I tried different cutoff values but I got the same error > message again.. I looked at the source code but I do not know why I got > this message. What do u guys think the problem is? Is it wrong vdw > parameters? What could I try? Sabri, This error message means that 1st and 4th atoms sharing the same dihedral structure are far away from each other that it is not normal. At the end of DL_POLY manual there is a section where the meaning of each error is explained. You can't overcome this error by changing the cutoff distance. Based on my experience, most of the time this error indicates that there is something wrong with your force field parameters.. so make sure your parameters and energy units in the FIELD file are correct. dl_poly handles the 1-4 interactions in the dihedral angle term. In the FIELD file where you specify the dihedral angle, the last two terms in each line are reserved for 1,4-vdw scaling and 1,4 coulombic scaling. As far as I know in UFF force field 1-4 interactions are computed without any scaling so make sure that those two parameters are set to 1.0. I also reccommend you to post questions regarding DL_POLY to the DL_POLY discussion forum which can be reached at http://www.cse.clrc.ac.uk/disco/forums/postlist.php?Cat=0&Board=dlpoly you can post your FIELD file and folks over there are very helpful to examine your input files... hope this helps -- Ozgur YAZAYDIN http://www.wpi.edu/~yazaydin Department of Chemical Engineering Worcester Polytechnic Institute 100 Institute Rd. Worcester, MA 01609-2280 USA From owner-chemistry@ccl.net Wed Sep 27 08:40:00 2006 From: "Bill Smith w.smith*dl.ac.uk" To: CCL Subject: CCL: DL_POLY error message "1-4 separation ..." Message-Id: <-32645-060927064929-11809-9TmMKF1By5VFzWHVWrPAjw*o*server.ccl.net> X-Original-From: "Bill Smith" Date: Wed, 27 Sep 2006 06:49:28 -0400 Sent to CCL by: "Bill Smith" [w.smith---dl.ac.uk] The error concerning the 1-4 distance exceeding the cutoff distance arises because you have specified a dihedral potential in which the atoms in the 1 and 4 positions have separated to a distance larger than the van der waals cut-off that is applied to pair forces. This creates a problem for the routine that calculates the dihedral force, which needs to calculate a 1-4 interaction, but there is no reference to the required force in the bookkeeping arrays and no associated interpolation values in the potential and force tables, which are constructed using the defined cut-off. It is generally not safe simply to assume the 1-4 term is zero at this distance. The problem arises in a simulation for two common reasons: the cut-off specified is too short to allow for the 1-4 term in a `stretched' molecule; or the parameters used to define the bonds, bond angles and dihedrals are incorrect or possibly too `soft' and have allowed the molecule to assume an improbable structure. A third possibility is that the simulation is wildly unstable and is pushing the structure to extremes. There should be other symptoms here - like high temperatures and high configuration energies. The integration algorithm may also show instability - large energy fluctuations for example. If your cut-off is large (> 10A say) then you should check that the force field has been correctly defined. From owner-chemistry@ccl.net Wed Sep 27 09:15:00 2006 From: "Grigoriy Zhurko reg_zhurko#%#chemcraftprog.com" To: CCL Subject: CCL:G: Link in Gaussian Message-Id: <-32646-060926174012-9536-wyHnzV6jNE4KS/7no6CETA++server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Tue, 26 Sep 2006 23:54:46 -0700 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko,chemcraftprog.com] Hello, I suppose you should add a blank line before --link1--, and type geom(allcheck) guess(read) in the second step (no additional line after the route section will be required). And for optimization+frequencies job usually a single input section with "#T opt freq" can be used. > Sent to CCL by: Orlin Blajiev [blajiev^_^vub.ac.be] > Hi, > I will very much appreciate if somebody lets me know what is wrong with > the input for a multistep work so that I got the given error message. It > is not memory as both steps work separately. > The input: > %chk=/u/blajiev/gauss/amtd/amtd.chk > #T B3LYP/6-31G* opt=(maxcyc=200) gfprint pop=(full) > XX amtd.pdb > 0 1 > N 3.157313 2.400971 0.000000 > C 1.840648 2.280898 0.000000 > N 1.570839 0.875138 0.000000 > N -0.345408 -0.822575 0.000000 > C -1.732359 -0.842589 0.000000 > S -2.197813 -2.520605 0.000000 > S 0.000000 0.744727 0.000000 > H 3.793522 1.597308 0.000000 > H 3.575380 3.321957 0.000000 > H -3.532824 -2.309817 0.000000 > --Link1-- > %chk=/u/blajiev/gauss/amtd/amtd.chk > %mem=200MW > #T B3LYP/6-31G* freq Geom=Check iop(7/33=1) > Freq > The error: > Redundant internal coordinates taken from checkpoint file: > /u/blajiev/gauss/amtd/amtd.chk > End of file in GetChg. > Error termination via Lnk1e in > /usr/local/products/g03/exe/l101.exe at > Tue Sep 26 14:01:26 2006. > Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. > File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 7 > Scr= 1 Sincerely, Grigoriy Zhurko. From owner-chemistry@ccl.net Wed Sep 27 09:50:01 2006 From: "Dennis Sprous dennis.sprous_-_linguagen.com" To: CCL Subject: CCL: Experiences with commercial databases for drugs Message-Id: <-32647-060927091654-12967-U7cA5+ALvnw+PwnTYsWxEA*|*server.ccl.net> X-Original-From: "Dennis Sprous" Date: Wed, 27 Sep 2006 09:16:54 -0400 Sent to CCL by: "Dennis Sprous" [dennis.sprous\a/linguagen.com] Greetings All: My company is beginning to hit questions that to answer require datasets for: 1. "comprehensive list for oral formulated medicines in the US, Europe and UK" 2. "compounds in the patent/general literature with IC50 against specific protein classes such as GPCR's, kinases ..." We are investigating the merits of such options as Derwent's WDI, Jubilant and Aureus. I was hoping that the community could share knowledge of other companies that may be operating in this arena. Dennis Sprous, PhD Linguagen Corp New Jersey USA dennis.sprous!=!linguagen.com From owner-chemistry@ccl.net Wed Sep 27 12:02:00 2006 From: "Eric Scerri scerri-#-chem.ucla.edu" To: CCL Subject: CCL: Special Issue on Constructivism in Chemical Education. Message-Id: <-32648-060927115239-26237-OIx7Prv3tRih/ECs50966w-*-server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-18-676487999 Date: Wed, 27 Sep 2006 08:51:54 -0700 Mime-Version: 1.0 (Apple Message framework v728) Sent to CCL by: Eric Scerri [scerri::chem.ucla.edu] --Apple-Mail-18-676487999 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > > Foundations of Chemistry, volume 8, # 2, > > http://springerlink.metapress.com/content/1572-8463/ > > > > > Special Issue: Constructivism in Chemical Education. > > > Eric Scerri, > Editorial > p. 93-95 > > Jay Labinger, Organized Skepticism, Naive > Methodism and Other -Isms, 97-110 > > Donald Wink, Connections Between Pedagogical > and Epistemological > Constructivism: > Questions for Teaching and Research in Chemistry 111-151 > > Kevin De Berg, The Status of Constructivism in > ChemicaL Education and 153-176 > Its Relationship to > Teaching and Learning the Concept of > Idealization in > Chemistry > > Liberato Caredellini, The Foundations of Radical > Constructivism: > 177-187 > An Interview with > Ernst von Glaserfeld > > Keith Taber, Constructivism's New Clothes: > The Trivial, the Contingent 189-219 > and a Progressive > Research Program into the Learning of Science > > ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------- The Periodic Table: Its Story and Its Significance, by Eric Scerri, Oxford University Press, 2006. ------------------------------------------------------------------------ ------------------------------------------------------------------------ --------------------------------------------- Dr. Eric Scerri Department of Chemistry & Biochemistry, Charles Young Drive, Los Angeles, CA 90095. 310 206 7443 fax: 310 206 2061 UCLA faculty web page: http://www.chem.ucla.edu/dept/Faculty/scerri/ Editor of Foundations of Chemistry, http://www.springer.com/sgw/cda/frontpage/0,11855,4-40399-70-35545882- detailsPage%253Djournal%257CmostViewedArticles%257CmostViewedArticles, 00.html International Society for the Philosophy of Chemistry, http://ispc.sas.upenn.edu/ --Apple-Mail-18-676487999 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1


Foundations of Chemistry, volume 8, # = 2,





Special Issue:=A0 Constructivism in Chemical = Education.


Eric Scerri,=A0 =A0=A0 =A0=A0= =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0Editorial=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 =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=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 =A0p. 93-95

Jay Labinger, =A0 =A0=A0 =A0=A0= =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0Organized Skepticism, Naive Methodism = and Other -Isms,=A0 =A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 = =A0=A0 =A097-110

Donald Wink, =A0 =A0=A0 =A0=A0= =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0Connections Between Pedagogical and = Epistemological=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 =A0=A0 =A0=A0 =A0=A0 = =A0Constructivism: Questions for Teaching and Research in Chemistry =A0 = =A0=A0 =A0=A0 =A0111-151

Kevin De Berg, =A0 =A0=A0 = =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0The Status of Constructivism in ChemicaL = Education and =A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 = =A0153-176
=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=A0 =A0=A0 =A0=A0 =A0Its Relationship to = Teaching and Learning the Concept of=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 =A0=A0 =A0=A0= =A0=A0 =A0Idealization in Chemistry

Liberato Caredellini, =A0 = =A0=A0 =A0=A0 =A0The Foundations of Radical Constructivism:=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 = =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0177-187
=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=A0 =A0=A0 = =A0=A0 =A0An Interview with Ernst von Glaserfeld

Keith Taber,=A0 =A0=A0 =A0=A0= =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0Constructivism's New Clothes: The = Trivial, the Contingent =A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0= =A0=A0 189-219=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 =A0=A0 =A0=A0 =A0=A0 =A0and a = Progressive Research Program into the Learning of Science


The Periodic Table: Its = Story and Its Significance, by Eric Scerri, Oxford University Press, = 2006.
-----------------------------------------------------------------= --------------------------------------------------------------------------= --------------------------------------------------

Dr. Eric Scerri
Department of Chemistry & = Biochemistry,
Charles Young = Drive,
Los = Angeles,
CA = 90095.

310 206 7443
fax: 310 206 2061

UCLA faculty web page:=A0=A0=A0http://www.chem.ucla.edu/dept/Faculty/scerri/

Editor of Foundations of Chemistry,

International Society for the Philosophy of = Chemistry,

<= /SPAN>


= --Apple-Mail-18-676487999-- From owner-chemistry@ccl.net Wed Sep 27 16:39:00 2006 From: "laurent favaro laurent.favaro**lpces.u-psud.fr" To: CCL Subject: CCL:G: Lande g-factor Message-Id: <-32649-060927162814-24483-5dsmcS9Ycgl/xCm0IsNF1w=-=server.ccl.net> X-Original-From: laurent favaro Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 27 Sep 2006 22:23:04 +0200 MIME-Version: 1.0 Sent to CCL by: laurent favaro [laurent.favaro=-=lpces.u-psud.fr] Hello CCLers, I could not find the appropriate keyword for calculating the Landé g-tensor in my doc of gaussian 98. There are some informations in past meassages in CCL : http://www.ccl.net/chemistry/resources/messages/1998/10/02.004-dir/ but also some warnings http://www.ccl.net/chemistry/resources/messages/1998/10/04.001-dir/ To my opinion, now, it is unclear. Could anybody explain to me how to perform this calculation ? Best regards. L. F. From owner-chemistry@ccl.net Wed Sep 27 22:21:00 2006 From: "Sengen Sun sengensun*yahoo.com" To: CCL Subject: CCL: More about FOCH Message-Id: <-32650-060927221618-12728-J6a86/9Zlre9zqGUS4Gmrg(a)server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 27 Sep 2006 19:15:45 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun#,#yahoo.com] > I am posting again for two reasons. 1. I strongly disagree with some very important theoretical issues published in FOCH. 2. I think it is unfair to advertise this journal in CCL. > More explanations of the two reasons: > 1. We have had a linguistic chaos derived from using orbitals (in my opinion). Orbitals are not the cause of chemical phenomena. If you don't know the cause, you don't understand a particular phenomenon. This is just a simple logic. > Orbitals are a useful mathematical tool to analyse, classify, and predict chemistry, but do not have a clear physical meaning. I don't agree with Hoffmann that chemistry can be well understood based on orbitals. > The reality of linguistic chaos in theoretical chemistry is evident. That is why some folks are calling for "a global convention" to clarify. That is also why several prominent scientists didn't and don't agree with Hoffmann as shown in the chemical literature. > Am I attacking science? Am I attacking Hoffmann? What ever one may think. But we must face the the linguistic dilemma in theoretical chemistry, while Hoffmann is calling for a unification between science and arts, and advocating to publish poems and metaphors in science. I don't feel that we are being led along a right direction. > I wish to see some one who can make our philosophy straight, but I am disappointed. > > 2. It is not fair to CCL and CCLers that any one posts a journal again and again. I would be very comfortable with any one who posts his/her own opinions/questions so that we are teaching and being taught each other - a place to learn. > If Dr. Scerri is really interested in this List, a fair practice is to put a Logo and a link to FOCH in the CCL sponsorship page. > > 3. I can confidently say that I am responsible man and responsible for what I said. I welcome any comments and critics on my opinions. I am ready to explain more, or correct what I said if I am convinced that I am wrong. I do not dump and run. > Sengen __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com