From owner-chemistry@ccl.net Thu Sep 28 01:14:01 2006 From: "Daniel Glossman-Mitnik daniel.glossman]|[cimav.edu.mx" To: CCL Subject: CCL:G: CPCM calculation with non-standard solvents in Gaussian 03 Message-Id: <-32651-060928011041-7164-dK6ZOgXrKFYtM/HQwwWu6Q|*|server.ccl.net> X-Original-From: "Daniel Glossman-Mitnik" Date: Thu, 28 Sep 2006 01:10:40 -0400 Sent to CCL by: "Daniel Glossman-Mitnik" [daniel.glossman(_)cimav.edu.mx] Dear netters: I am trying to perform a calculation of a molecule (with Gaussian 03) in the presence of a solvent that is not included in the list by default. Specifically, I want to use the CPCM model, and solvent: xylene. Please note: I have already read the manual. Notwithstanding, I had no luck. I used the EPS and DENSITY values of literature, and the RSOLV obtained through a VOLUME calculation. The output gives a warning stating that the solvent is "non-standard water", and that the values are inconsistent. Can you help me giving me an example input file for CPCM and xylene? Thanks in advance, Dr. Daniel Glossman-Mitnik daniel.glossman++cimav.edu.mx From owner-chemistry@ccl.net Thu Sep 28 06:00:00 2006 From: "Andreas Klamt klamt=-=cosmologic.de" To: CCL Subject: CCL:G: CPCM calculation with non-standard solvents in Gaussian 03 and PCM parameters for nonpolar solvents Message-Id: <-32652-060928055154-28789-5yEiJFSpWRD6xA5X8eka8w|a|server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15 Date: Thu, 28 Sep 2006 11:51:25 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt/./cosmologic.de] Dear CCLers, I like to reply on the 2 entries this morning on usage of dielectric continuum models for general solvents: Questions for the detailed parameters for specific solvents in dielectric continuum solvation models do not make much sense. Please keep in mind that dielectric continuum solvation models are not at all able to describe in detail the differences between different solvents. They have no concept of hydrogen bonding in there and hence they do not reflect the differences between hydrogen bonding and non-hydrogen bonding, or protic and aprotic solvents. Dielectric theory does not reflect the quadrupole interactions (e.g. of benzene) and hence would consider the solvent benzene electrostatically identical to an alkane, because both have almost identical dielectric constant. Dielectric continuum solvation models can at most answer the question about the differences between water, alkane, and vacuum as solvent. For water they should not work, but the probably do because they are developed and tuned mainly for water. For alkanes they work well, because alkane solvents really can be considered as dielectric continuum. My COSMO-RS method, which is a statistical thermodynamics based on the COSMO (or CPCM) polarization charges, provides a consistent framework to treat arbitrary solvents, even mixtures at variable temperature, treating solute and solvent on the same DFT/COSMO basis, and hence requiring nothing else than a DFT/COSMO file for solute and solvent. No other solvent parameters are required! (please note that the COSMO-RS keyword, which was available in G03 but which has been removed by Gaussian in the latest subrelease, does not trigger a COSMO-RS calculation, but just triggers a CPCM calculation which generates DFT/COSMO files suitable for a COSMO-RS post processing!) For more information about COSMO-RS see www.cosmologic.de and www.cosmologic.de/publications.html Andreas Klamt Daniel Glossman-Mitnik daniel.glossman]|[cimav.edu.mx schrieb: > Sent to CCL by: "Daniel Glossman-Mitnik" [daniel.glossman(_)cimav.edu.mx] > Dear netters: > > I am trying to perform a calculation of a molecule (with Gaussian 03) in the presence of a solvent that is not included in the list by default. Specifically, I want to use the CPCM model, and solvent: xylene. Please note: I have already read the manual. Notwithstanding, I had no luck. I used the EPS and DENSITY values of literature, and the RSOLV obtained through a VOLUME calculation. The output gives a warning stating that the solvent is "non-standard water", and that the values are inconsistent. > > Can you help me giving me an example input file for CPCM and xylene? > > Thanks in advance, > > Dr. Daniel Glossman-Mitnik > > daniel.glossman{}cimav.edu.mx> > > > > > -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt~~cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics ----------------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Sep 28 07:42:00 2006 From: "Sue L chsue2004- -yahoo.com" To: CCL Subject: CCL:G: Question on MP2 calculation with gaussian 03 Message-Id: <-32653-060928073934-13354-kCMpOVpeyGEbNY4fN1Cr+A[]server.ccl.net> X-Original-From: "Sue L" Date: Thu, 28 Sep 2006 07:39:33 -0400 Sent to CCL by: "Sue L" [chsue2004[#]yahoo.com] Hi, I am trying to run a MP2 triplet optimization with g03. However I found out that the maximum force and rms force can't be displayed in the output as follow. The electronic energy for a first point of the optimzation is 280.21 (Hartree) lower in energy than that for just a single point calculation. The electronic energy for a single point calculation seems more reasonable. Could anyone know what is the problem? Item Value Maximum Force ******** RMS Force ******** From owner-chemistry@ccl.net Thu Sep 28 09:54:00 2006 From: "Debasis Sengupta dxs()cfdrc.com" To: CCL Subject: CCL:G: Link in Gaussian Message-Id: <-32654-060926101853-6592-ZaKYCAjQnZRPW0BhTZ6iSA_-_server.ccl.net> X-Original-From: Debasis Sengupta Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Tue, 26 Sep 2006 09:18:46 -0500 MIME-Version: 1.0 Sent to CCL by: Debasis Sengupta [dxs_+_cfdrc.com] You missed the charge and multiplicity in the second input. Orlin Blajiev blajiev- -vub.ac.be wrote: >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 > > > > -- Debasis Sengupta, Ph.D CFD Research Corporation Chemical and Materials Technology 215 Wynn Drive, Huntsville, AL 35805 Ph: 256-726-4944 Fax: 256-726-4806 http://www.cfdrc.com From owner-chemistry@ccl.net Thu Sep 28 10:28:00 2006 From: "sareh mobalegh nasseri sareh_naseri__yahoo.com" To: CCL Subject: CCL: NQR Calculation Message-Id: <-32655-060928043751-24018-mv3ZBuBP7WDoYcWrkCQ2MA]![server.ccl.net> X-Original-From: "sareh mobalegh nasseri" Date: Thu, 28 Sep 2006 04:37:49 -0400 Sent to CCL by: "sareh mobalegh nasseri" [sareh_naseri|yahoo.com] Hi,everybody My problem is about DL-proline amino acid that exist as zwitterionic form. I have Performed NQR Calculation on the DL-Proline structures(monomer-dimer- trimer ......-octamer)to study Hydrogen bonding effects on the Oxygen, Nitrogen. Normaly, it expects QCC of atoms that participate in H-Bonding, from monomer to octamer , decrease but my results show revers trend for Nitrogen. please, let me know your idea about this problem. Thanks in advance, S.M.Nasseri sareh_naseri{:}yahoo.com Otto Diels Institute of Organic Chemistry Christian-Albrechts-Universitt zu Kiel Otto-Hahn-Platz 3 24098 Kiel room 201 From owner-chemistry@ccl.net Thu Sep 28 11:04:00 2006 From: "Xi Li pebblepeddle^_^gmail.com" To: CCL Subject: CCL: How to fix a molecule in a ADMP simulation? Message-Id: <-32656-060928093238-15228-om6U+3TMoL0jyI7yPy4jfg(a)server.ccl.net> X-Original-From: "Xi Li" Date: Thu, 28 Sep 2006 09:32:37 -0400 Sent to CCL by: "Xi Li" [pebblepeddle=gmail.com] Hi,all We know we can use opt=z-matrix to carry out a partially optimazation, i.e. hold some coordinates to be fixed. But when I do a admp molecule dynamics, I sometimes also want to fix some coordinates, However, there do not need opt keyword but only admp keyword, So how can I fix the coordinate in a admp simulation? For example, I want to do a job as following: oniom(B3LYP/6-311G*:UFF) admp ADMP SIMULATION 0 1 C -0.04780993 0.4124793 -1.677466 H C 0.8052551 -0.4274563 -0.72047 H C 1.015803 0.133333 0.6976018 H H 0.3029875 1.448293 -1.677997 H N -1.498937 0.419284 -1.277357 H H -1.621487 0.1250563 -0.2854028 H H -1.928673 1.340068 -1.41175 H O -2.852287 -2.432212 0.188401 L H -2.344465 -1.934115 0.828903 L H -2.320963 -3.208693 0.012337 L O 3.039496 2.831663 -1.018082 L H 3.391878 2.234476 -1.677945 L I want to fix the molecule in the high level of ONIOM How can I do this? From owner-chemistry@ccl.net Thu Sep 28 11:39:01 2006 From: "Soren Eustis soren]~[jhu.edu" To: CCL Subject: CCL:G: Question on MP2 calculation with Gaussian 03 Message-Id: <-32657-060928104037-30442-i9OKTMeMop7+Q38KC5/xaA],[server.ccl.net> X-Original-From: "Soren Eustis" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 28 Sep 2006 09:40:09 -0400 MIME-Version: 1.0 Sent to CCL by: "Soren Eustis" [soren%a%jhu.edu] I believe this is caused by the values being extraordinarily high. Let the optimization run and see if the values are visible in subsequent runs (and decreasing, of course). Soren N. Eustis Graduate Teaching Assistant Department of Chemistry Johns Hopkins University soren\a/jhu.edu -----Original Message----- > From: owner-chemistry\a/ccl.net [mailto:owner-chemistry\a/ccl.net] Sent: Thursday, September 28, 2006 8:11 AM To: Eustis, Soren Subject: CCL:G: Question on MP2 calculation with gaussian 03 Sent to CCL by: "Sue L" [chsue2004[#]yahoo.com] Hi, I am trying to run a MP2 triplet optimization with g03. However I found out that the maximum force and rms force can't be displayed in the output as follow. The electronic energy for a first point of the optimzation is 280.21 (Hartree) lower in energy than that for just a single point calculation. The electronic energy for a single point calculation seems more reasonable. Could anyone know what is the problem? Item Value Maximum Force ******** RMS Force ********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 Thu Sep 28 12:14:00 2006 From: "Eric Scerri scerri^chem.ucla.edu" To: CCL Subject: CCL: Valentin N.Ostrovsky Message-Id: <-32658-060928112556-30757-bzQCqE8FTruU3rS6kyKiyQ]|[server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-8-761307538 Date: Thu, 28 Sep 2006 08:25:33 -0700 Mime-Version: 1.0 (Apple Message framework v728) Sent to CCL by: Eric Scerri [scerri::chem.ucla.edu] --Apple-Mail-8-761307538 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > >> >> Dear colleagues: >> >> Quantum Mechanics Division of the Physics Department of >> St.Petersburg State University informs with deep sorrow about >> premature decease of Professor VALENTIN N. OSTROVSKY, the head of >> the Quantum Mechanics Division. Professor Ostrovsky passed away on >> September 18, 2006 at his working place while visiting the >> University of Central Florida (Orlando, Florida, USA). He was 60. >> >> Professor Ostrovsky was an outstanding scientist in the field of >> theoretical atomic, molecular, and optical physics where he made >> major contributions. We will remember him for his great >> personality as well. >> Professor Ostrovsky is survived by his wife Galina and his son >> Sergey. >> >> The memorial service will be held at V.A.Fock Institute of Physics >> of St.Petersburg State University (1 Ulyanovskaya St., >> St.Petersburg 198504, Russia) upon arrival of the remains from USA. >> >> On behalf of Professor Ostrovsky's friends and colleagues, >> Professor Yuri N. Demkov >> Professor Vladimir M. Shabaev >> Professor Dmitry A. Telnov >> >> fax: +7 812 428 7240 >> email: qmech.:.pcqnt1.phys.spbu.ru >> > Among other contributions, Ostrovsky published, in Foundations of Chemistry, what may be the only theoretical derivation of the n + l or Madelung rule for electron shell filling which is so widely used in physics and chemical education. > ---------------------------------------------------------------------- > ---------------------------------------------------------------------- > ----------------- > 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/ > > > ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------- 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-8-761307538 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1


Dear = colleagues:

Quantum Mechanics Division of the Physics Department = of St.Petersburg State University informs with deep sorrow about = premature decease of Professor VALENTIN N. OSTROVSKY, the head of the = Quantum Mechanics Division. Professor Ostrovsky passed away on September = 18, 2006 at his working place while visiting the University of Central = Florida (Orlando, Florida, USA). He was 60.

Professor = Ostrovsky was an outstanding scientist in the field of theoretical = atomic, molecular, and optical physics where he made major = contributions. We will remember him for his great personality as = well.
Professor Ostrovsky is survived = by his wife Galina and his son Sergey.

The memorial = service will be held at V.A.Fock Institute of Physics of St.Petersburg = State University (1 Ulyanovskaya St., St.Petersburg 198504, Russia) upon = arrival of the remains from USA.

On behalf of Professor = Ostrovsky's friends and colleagues,
Professor = Yuri N. Demkov
Professor Vladimir M. = Shabaev
Professor Dmitry A. = Telnov

fax: =A0 = +7 812 428 7240




Among other contributions, = Ostrovsky published,=A0in Foundations of Chemistry,=A0 what may be the = only theoretical derivation of the n + l or Madelung rule for electron = shell filling which is so widely used in physics and chemical = education.




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>

=

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-8-761307538-- From owner-chemistry@ccl.net Thu Sep 28 13:28:00 2006 From: "John McKelvey jmmckel%attglobal.net" To: CCL Subject: CCL:G: Question on MP2 calculation with Gaussian 03 Message-Id: <-32659-060928132356-14070-LlVmcsOIAH5Q0wDNKujL+Q[a]server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 28 Sep 2006 13:20:40 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel__attglobal.net] Was a triplet optimization done first at the SCF or DFT level? This might help getting a good starting point.. John McKelvey Soren Eustis soren]~[jhu.edu wrote: >Sent to CCL by: "Soren Eustis" [soren%a%jhu.edu] >I believe this is caused by the values being extraordinarily high. Let the >optimization run and see if the values are visible in subsequent runs (and >decreasing, of course). > >Soren N. Eustis >Graduate Teaching Assistant >Department of Chemistry >Johns Hopkins University >soren#%#jhu.edu > >-----Original Message----- > > >>From: owner-chemistry#%#ccl.net [mailto:owner-chemistry#%#ccl.net] >> >> >Sent: Thursday, September 28, 2006 8:11 AM >To: Eustis, Soren >Subject: CCL:G: Question on MP2 calculation with gaussian 03 > >Sent to CCL by: "Sue L" [chsue2004[#]yahoo.com] >Hi, > >I am trying to run a MP2 triplet optimization with g03. However I found out >that the maximum force and rms force can't be displayed in the output as >follow. The electronic energy for a first point of the optimzation is 280.21 >(Hartree) lower in energy than that for just a single point calculation. The >electronic energy for a single point calculation seems more reasonable. >Could anyone know what is the problem? > > > > Item Value > Maximum Force ******** > RMS Force ********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 Thu Sep 28 14:10:01 2006 From: "Imran Predhanekar zmatrix%rediffmail.com" To: CCL Subject: CCL: Hydarted Molecule optimisation Message-Id: <-32660-060928140636-26634-er21KhxPt4ByONE83aa9bw/a\server.ccl.net> X-Original-From: "Imran Predhanekar" Date: Thu, 28 Sep 2006 14:06:34 -0400 Sent to CCL by: "Imran Predhanekar" [zmatrix]-[rediffmail.com] Hi all greetings I would like to know how to optimize an organic molecule like a phenothiazine derivate hydrated HCl salt. (Molecule.HCl.5H2O). Thanks in advance regards Subbu From owner-chemistry@ccl.net Thu Sep 28 14:44:01 2006 From: "Will Glover wglover*chem.ucla.edu" To: CCL Subject: CCL:G: transition dipole moment integrals from gaussian03 Message-Id: <-32661-060928140232-25527-AnVNV+5trXLYwL7m4mI6kA##server.ccl.net> X-Original-From: "Will Glover" Date: Thu, 28 Sep 2006 14:02:31 -0400 Sent to CCL by: "Will Glover" [wglover-*-chem.ucla.edu] Hi, I'd like to do a non-standard thing (i.e. the manual was no help for this one) with Gaussian 03: I'd like to be able to get transition dipole moments, where phi are the *Hartree-fock virtual orbitals* and r is the position vector operator. Or even just where g are the basis functions (then I can calculate what I need from the orbital coefficients). I bet Gaussian 03 calculates at least one of the above I just need to know how to print it out. Thanks in advance! -- Will Glover UCLA Dept of Chemistry From owner-chemistry@ccl.net Thu Sep 28 15:19:00 2006 From: "Imran Predhanekar imranpk(_)fastmail.us" To: CCL Subject: CCL: Hydarted Molecule optimisation Message-Id: <-32662-060928135859-24770-eA8LMfjt548O/LFSy9iH9Q|server.ccl.net> X-Original-From: "Imran Predhanekar" Date: Thu, 28 Sep 2006 13:58:58 -0400 Sent to CCL by: "Imran Predhanekar" [imranpk-*-fastmail.us] Hi all greetings I would like to know how to optimize an organic molecule like a phenothiazine derivate hydrated HCl salt. (Molecule.HCl.5H2O). Thanks in advance regards Subbu From owner-chemistry@ccl.net Thu Sep 28 17:41:00 2006 From: "Daniel Crawford crawdad=-=vt.edu" To: CCL Subject: CCL:G: Chirality Symposium - ACS National Mtg, Chicago, IL, March 25-29, 2007 Message-Id: <-32663-060928172937-19372-TL7fmqAOlz/iGNJ0A+nVDw]=[server.ccl.net> X-Original-From: "Daniel Crawford" Date: Thu, 28 Sep 2006 17:29:36 -0400 Sent to CCL by: "Daniel Crawford" [crawdad_._vt.edu] We are pleased to announce the symposium, "Implications and Applications of Chirality in Physical Chemistry", to be held at the 233rd ACS National Meeting in Chicago, IL, March 25-29, 2007. Molecular chirality manifests itself in a myriad of fields of physical, chemical and biological importance, ranging from fundamental investigations of parity nonconservation and asymmetric catalysis to the never-ending pursuit of the origins of life. This symposium will bring together a diverse array of theorists and experimentalists to discuss the latest developments in such areas, with topics covered during the planned series of seven half-day sessions including (1) the theory and computation of chiroptical properties, (2) linear and nonlinear forms of chiroptical spectroscopy, (3) chiral surfaces and structures, (4) emerging probes of chiral molecules and their interactions, and (5) the physical and chemical origins of homochirality. Invited Speakers: Jochen Autschbach, SUNY Buffalo Michael Barnes, U Mass, Amherst Laurence Barron, U Glasgow David Beratan, Duke U Paul Brumer, U Toronto David Buckingham, Cambridge U James Canary, New York U Natalie Cann, Queen's U, Ontario James Cheeseman, Gaussian, Inc. Robert Compton, U Tennessee George Flynn, Columbia U Bart Kahr, U Washington Dilip Kondepudi, Wake Forest U Alexandra MacDermott, U Houston, Clear-Lake Laurence Nafie, Syracuse U Marcel Nooijen, U Waterloo Prasad Polavarapu, Vanderbilt U Iwan Powis, U Nottingham Martin Quack, ETH Zuerich Geert Rikken, LNCMP, Toulouse Kenneth Ruud, U Tromso Yuen-Ron Shen, U California, Berkeley David Sholl, Carnegie Mellon U Garth Simpson, Purdue U Philip Stephens, U Southern California Thierry Verbiest, Katholieke U Leuven Yunjie Xu, U Alberta Anne Zehnacker-Rentien, U Paris-Sud, Orsay Aside from invited presentations given by the above researchers, contributed talks and posters are being solicited. Interested individuals should submit their abstracts on-line at: http://theory.chem.vt.edu/acs2007/ On-line abstract submission deadline: November 10th, 2006 For further information, contact the symposium organizers: T. D. Crawford, Virginia Tech P. H. Vaccaro, Yale University K. B. Wiberg, Yale University From owner-chemistry@ccl.net Thu Sep 28 21:04:00 2006 From: "Sengen Sun sengensun..yahoo.com" To: CCL Subject: CCL: CCL rules Message-Id: <-32664-060928210059-3683-x3mP5+jP8Fd5l0jGtHKbAA||server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 28 Sep 2006 18:00:44 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun+/-yahoo.com] > Dear Professor Eric Scerri, > In science, there are some basic rules such as following logic and using concise words as much as we can. These basic rules should make sure that science is distinguished from religions, arts, politics, etc. In the reality, it is very complicated. > I am not sure that you are aware of some rules in CCL. Although there are no expplicit rules on journal and book advertisements, in my philosophy, the following rules apply: > "Commercial software: software sold to anyone for more than a cost of packing, shipping and handling. If you wish to submit a commercial announcement to the list, please respect the following rules: .... No reposting -- Reposts of software announcements are not permitted unless new features/releases become available."...... > In my logic, no journals or books are more priviledged to be posted here than software programs of computational chemistry. > I don't mean to attack your journal or your book. Your book about the Periodic Table looks good to me by the introduction. I am considering to buy one. But rules are rules. I always consider what rules to follow or what rules to apply to us. > I did see a few good articles in FOCH, although I have disagreements on some others. I apologize for my bad emotion when I strongly disagree. I like a recent article by Jay A. Labinger (FOCH, 2006, 8(2), 97). The first sentence in the Abstract says: > "The Science Wars have pitted defenders of science against those accused of attacking it with the weapons of constructivism and relativism." > I am very surprised that the attackers on science are so sttrong - defenders are pitted! Who did it? It is lawless, isn't it? Regards, Sengen __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From owner-chemistry@ccl.net Thu Sep 28 23:07:00 2006 From: "Dominic Ryan dominic.ryan[*]comcast.net" To: CCL Subject: CCL:G: CCL rules Message-Id: <-32665-060928230535-2352-Fbx80C5mJa6X5Wl7w61t4Q*_*server.ccl.net> X-Original-From: "Dominic Ryan" Content-Type: multipart/alternative; boundary="----=_NextPart_000_003C_01C6E34D.B8E721E0" Date: Thu, 28 Sep 2006 22:30:37 -0400 MIME-Version: 1.0 Sent to CCL by: "Dominic Ryan" [dominic.ryan . comcast.net] This is a multi-part message in MIME format. ------=_NextPart_000_003C_01C6E34D.B8E721E0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit This is actually an interesting topic and a rare digression from G03 difficulties. If one looks back over the many years of CCL usage I cannot think of any other occurrences of a journal editor supplying a steady stream of references to 'his' journal and I have been reading the list approximately since it started. I find it all the more notable when considering that the journal in question only covers computational chemistry in part. Occasional pointers to volumes such as the reviews series by Don Boyd were entirely appropriate I think, in part since they were a single event and in part because they were completely about the broad subject this list is about and highly valued by the community. This is not to say that some of the topics raised are not interesting, indeed they are. Still, to my reading, Sengen Sun raises a pertinent point that stands apart from his dispute with articles in the journal. Nor would I either want to see such discussion of the topics squelched, some of it does belong here while other topics seem quite a stretch. So, while I had not twigged to the issue myself, now that he raised the question I think he may have a point about undue highlighting of a journal by its editor. Dominic Ryan -----Original Message----- > From: owner-chemistry^^ccl.net [mailto:owner-chemistry^^ccl.net] Sent: Thursday, September 28, 2006 8:22 PM To: Ryan, M Dominic Subject: CCL: CCL rules Sent to CCL by: Sengen Sun [sengensun+/-yahoo.com] > Dear Professor Eric Scerri, > In science, there are some basic rules such as following logic and using concise words as much as we can. These basic rules should make sure that science is distinguished from religions, arts, politics, etc. In the reality, it is very complicated. > I am not sure that you are aware of some rules in CCL. Although there are no expplicit rules on journal and book advertisements, in my philosophy, the following rules apply: > "Commercial software: software sold to anyone for more than a cost of packing, shipping and handling. If you wish to submit a commercial announcement to the list, please respect the following rules: ... No reposting -- Reposts of software announcements are not permitted unless new features/releases become available."...... > In my logic, no journals or books are more priviledged to be posted here than software programs of computational chemistry. > I don't mean to attack your journal or your book. Your book about the Periodic Table looks good to me by the introduction. I am considering to buy one. But rules are rules. I always consider what rules to follow or what rules to apply to us. > I did see a few good articles in FOCH, although I have disagreements on some others. I apologize for my bad emotion when I strongly disagree. I like a recent article by Jay A. Labinger (FOCH, 2006, 8(2), 97). The first sentence in the Abstract says: > "The Science Wars have pitted defenders of science against those accused of attacking it with the weapons of constructivism and relativism." > I am very surprised that the attackers on science are so sttrong - defenders are pitted! Who did it? It is lawless, isn't it? Regards, Sengen __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt------=_NextPart_000_003C_01C6E34D.B8E721E0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

This is actually an interesting topic and a rare digression from = G03 difficulties.

 

If one looks back over the many years of CCL usage I cannot = think of any other occurrences of a journal editor supplying a steady stream of references to 'his' journal and I have been reading the list = approximately since it started.

 

I find it all the more notable when = considering that the journal in question only covers computational chemistry in = part.

 

Occasional pointers to volumes such as the reviews series by Don = Boyd were entirely appropriate I think, in part since they were a single = event and in part because they were completely about the broad subject this list = is about and highly valued by the community.

 

This is not to say that some of the topics raised are not = interesting, indeed they are.  Still, to my reading, Sengen Sun raises a = pertinent point that stands apart from his dispute with articles in the journal.  = Nor would I either want to see such discussion of the topics squelched, some = of it does belong here while other topics seem quite a = stretch.

 

So, while I had not twigged to the issue myself, now that he = raised the question I think he may have a point about undue highlighting of a = journal by its editor.

 

Dominic Ryan

 

-----Original Message-----
> From: owner-chemistry^^ccl.net [mailto:owner-chemistry^^ccl.net]
Sent: Thursday, September 28, 2006 8:22 PM
To: Ryan, M Dominic
Subject: CCL: CCL rules

 

Sent to CCL by: Sengen Sun = [sengensun+/-yahoo.com]

> 

Dear Professor Eric Scerri,

> 

In science, there are some basic rules such = as

following logic and using concise words as much as = we

can. These basic rules should make sure that = science

is distinguished from religions, arts, politics, = etc.

In the reality, it is very = complicated.

> 

I am not sure that you are aware of some rules in = CCL.

Although there are no expplicit rules on journal = and

book advertisements, in my philosophy, the = following

rules apply:

> 

"Commercial software: software sold to anyone for = more

than a cost of packing, shipping and handling. If = you

wish to submit a commercial announcement to the = list,

please respect the following rules:

...

No reposting -- Reposts of software announcements = are

not permitted unless new features/releases = become

available."......

> 

In my logic, no journals or books are more = priviledged

to be posted here than software programs = of

computational chemistry.

> 

I don't mean to attack your journal or your book. = Your

book about the Periodic Table looks good to me by the =

introduction. I am considering to buy one. But = rules

are rules. I always consider what rules to follow = or

what rules to apply to us.

> 

I did see a few good articles in FOCH, although I = have

disagreements on some others. I apologize for my = bad

emotion when I strongly disagree. I like a = recent

article by Jay A. Labinger (FOCH, 2006, 8(2), 97). = The

first sentence in the Abstract = says:

> 

"The Science Wars have pitted defenders of = science

against those accused of attacking it with the = weapons

of constructivism and = relativism."

> 

I am very surprised that the attackers on science = are

so sttrong - defenders are pitted! Who did it? It = is

lawless, isn't it?

 

Regards,

 

Sengen

 

 

 

 

 

__________________________________________________

Do You Yahoo!?

Tired of spam?  Yahoo! Mail has the best spam protection = around

http://mail.yahoo.com

 

 

 

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To recover the email address of the author of the message, = please change

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