From owner-chemistry@ccl.net Tue Apr 18 08:15:00 2006 From: "rajan d tarzan11_11 : yahoo.com" To: CCL Subject: CCL:G: Charge localisation Message-Id: <-31537-060418000817-9501-HUxe212LcWIrK3mOVXVbIA%x%server.ccl.net> X-Original-From: "rajan d" Date: Tue, 18 Apr 2006 00:08:16 -0400 Sent to CCL by: "rajan d" [tarzan11_11 _ yahoo.com] Dear users... This query is for gaussian users. when we do some calculations on charged molecules, is there any way of starting our calclulations with the charge specified on one(or more) of the atoms specifically? for example, if i am using Mn+2, i would like to atleast start my calculation, meaningfully with out just specifying the overall charge of the system. thanks in advance, rajan From owner-chemistry@ccl.net Tue Apr 18 08:50:00 2006 From: "rajesh_chinagandham rajesh_chinagandham#%#rediffmail.com" To: CCL Subject: CCL:G: Charge localisation Message-Id: <-31538-060418014149-15150-zKKvkgJAo8gPJUTglczaSw[a]server.ccl.net> X-Original-From: "rajesh_chinagandham" Content-type: multipart/alternative; boundary="Next_1145335121---0-202.54.124.151-15481" Date: 18 Apr 2006 04:38:44 -0000 MIME-Version: 1.0 Sent to CCL by: "rajesh_chinagandham" [rajesh_chinagandham^^^rediffmail.com] This is a multipart mime message --Next_1145335121---0-202.54.124.151-15481 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Dear gaussian users,=0AIs there a way of specifying charge specifically on = an atom (or group of atoms), instead of just giving overall charge on the s= ystem. For example, if i am looking at Mn+2 interacting with a neutral mole= cule, I would like to atleast start my calculation meaningfully by specifyi= ng that the initial charge is on Mn.=0Aregards =A0=0A=0A=0A --Next_1145335121---0-202.54.124.151-15481 Content-type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline

=0ADear gaussian users,
=0AIs there a way of specifying charge specif= ically on an atom (or group of atoms), instead of just giving overall charg= e on the system. For example, if i am looking at Mn+2 interacting with a ne= utral molecule, I would like to atleast start my calculation meaningfully b= y specifying that the initial charge is on Mn.
=0Aregards 
=0A<= BR>=0A
=0A=0A

=0A

=0A=0A --Next_1145335121---0-202.54.124.151-15481-- From owner-chemistry@ccl.net Tue Apr 18 09:25:00 2006 From: "Curt M. Breneman brenec+/-rpi.edu" To: CCL Subject: CCL: April 25th, 2006 - OASys deadline for "Emerging Technologies in Computational Chemistry" Award Symposium - ACS San Francisco Message-Id: <-31539-060417000331-32253-tO4X5QYWnBxguJXfX4hl+g^_^server.ccl.net> X-Original-From: "Curt M. Breneman" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0026_01C66186.8D21EAC0" Date: Sun, 16 Apr 2006 18:49:43 -0400 MIME-Version: 1.0 Sent to CCL by: "Curt M. Breneman" [brenec[*]rpi.edu] This is a multi-part message in MIME format. ------=_NextPart_000_0026_01C66186.8D21EAC0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit 2006 Symposium on Emerging Technologies in Computational Chemistry $1,000 prize to be awarded at the ACS national meeting, San Francisco, CA. The Computers in Chemistry Division (COMP) of the ACS will hold the seventh annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, San Francisco, CA, September 10-14, 2006. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. The talks will be evaluated by a Panel of Experts on the quality of the presentation, and the impact that the research will have on the future of computational chemistry and allied sciences. The symposium is ideal for presenting your latest and best research on new techniques, applications and software development. Schrodinger, Inc. , sponsors a $1,000 prize for the best talk at the symposium. All are invited to participate. To participate, it is necessary to submit a regular short ACS abstract via http://oasys.acs.org/ . It is also necessary to also email a long (~1000-word) abstract to the organizer. The talks must be original and not be repeats of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled in one of the other COMP sessions at the meeting. Inquiries should sent to: Prof. Curt M. Breneman Director, RECCR Center for Cheminformatics Department of Chemistry Rensselaer Polytechnic Institute Troy, NY 12180 E-mail: brenec||rpi.edu Information on past winners (2000 , 2001 , 2002 , 2003 , 2004 , 2005 ) is available. ------=_NextPart_000_0026_01C66186.8D21EAC0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

2006 Symposium on Emerging Technologies in Computational Chemistry

$1,000 prize to be awarded at the ACS national meeting, = San Francisco, CA.

=

The Computers in Chemistry Division (COMP) of the ACS will hold the seventh = annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, San Francisco, CA, September 10-14, 2006.  The objective of the symposium is to = stimulate, reward, and publicize methodological advances in computational = chemistry.

The talks will be evaluated by a Panel of Experts on the quality of the presentation, and the impact that the research will have on the future = of computational chemistry and allied sciences. The symposium is ideal for presenting your latest and best research on new techniques, applications = and software development.

Schrodinger, Inc., sponsors a = $1,000 prize for the best talk at the symposium.

All are invited to participate. To participate, = it is necessary to submit a regular short ACS abstract via http://oasys.acs.org/ . It is also = necessary to also email a long (~1000-word) abstract to the organizer. The talks = must be original and not be repeats of talks at other ACS symposia. The long = abstracts will be evaluated, and those individuals selected for an oral = presentation at the symposium will be notified. Applications for the Emerging = Technologies Symposium that cannot be accepted will be rescheduled in one of the = other COMP sessions at the meeting.

Inquiries should sent to:

Prof. Curt M. Breneman
Director, RECCR Center for Cheminformatics
Department of Chemistry
Rensselaer Polytechnic Institute
Troy, NY 12180
E-mail: brenec||rpi.edu

Information on past = winners (2000, = 2001, 2002= , 2003,= 20= 04, 200= 5) is available.

 

------=_NextPart_000_0026_01C66186.8D21EAC0-- From owner-chemistry@ccl.net Tue Apr 18 10:35:00 2006 From: "Pablo Echenique Robba pnique^unizar.es" To: CCL Subject: CCL:G: SCF and Opt convergence criteria Message-Id: <-31541-060418103427-13397-WHMdOwdiAMMuaDJQp+4Mzg|,|server.ccl.net> X-Original-From: Pablo Echenique Robba Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 18 Apr 2006 16:34:13 +0200 MIME-Version: 1.0 Sent to CCL by: Pablo Echenique Robba [pnique]^[unizar.es] Dear CCLers, I am performing constrained geometry optimizations at the Hartree-Fock level with Gaussian03 in the HCO-Ala-NH2 molecule (8 heavy atoms, 8 hydrogens) fixing the phi and psi Ramachandran angles and relaxing the rest of the internal coordinates. With some basis sets and at certain points of the phi,psi space, I have experienced some problems to achieve geometry convergence if Opt=Tight is specified. If I specify SCF=(Conver=10) (which, by the way is more restrictive than Gaussian's default), the geometry does not converge and I invariably obtain the same scheme: Maximum Force and RMS Force converged, but Maximum Displacement and RMS Displacement not converged, as in the following example: Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000256 0.000060 NO RMS Displacement 0.000044 0.000040 NO However, if I change to SCF=(Conver=12), the problem seems to fix and I obtain: Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000057 0.000060 YES RMS Displacement 0.000011 0.000040 YES In a number of optimization steps much lower than the maximum allowed. Has anyone experienced this? What may be the reason? It seems as if the Maximum and RMS Displacement were badly computed with Conver=10 and correctly computed with Conver=12. If this is the case, why is Gaussian default (equivalent to Conver=8) so low? Thanks in advance, Pablo. -- ------------------------------------ Pablo Echenique Robba Departamento de Fisica Teorica & Instituto de Biocomputacion y Fisica de los Sistemas Complejos BIFI Universidad de Zaragoza 50009 Zaragoza Spain Tel.: 34 976761260 E-mail: pnique^-^unizar.es ------------------------------------ From owner-chemistry@ccl.net Tue Apr 18 10:00:02 2006 From: "Shobe, David dshobe*_*sud-chemieinc.com" To: CCL Subject: CCL:G: Charge localisation Message-Id: <-31540-060418091154-7245-xapZ3yDRNfbhWXKW6Xwaog(0)server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 18 Apr 2006 15:11:38 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [dshobe:sud-chemieinc.com] Rajan, I suppose one could calculate the neutral compound (Mn(H2O)6, say) and then use guess=(read,alter) to remove valence orbitals which are concentrated on the atom you wish to ionize. Of course this only enforces the charge on the initial guess--but constraining the final wavefunction to a particular atomic charge distribution is unphysical anyway. NOTE: I have NOT actually used the above procedure, and it sounds like more troulbe than it's worth. Something I HAVE done is use guess=(read,alter) to readjust the initial guess orbitals, guided by either chemical intuition or a stable (I mean the Gaussian keyword "stable") calculation. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: owner-chemistry-#-ccl.net [mailto:owner-chemistry-#-ccl.net] Sent: Tuesday, April 18, 2006 8:21 AM To: Shobe, David Subject: CCL:G: Charge localisation Sent to CCL by: "rajan d" [tarzan11_11 _ yahoo.com] Dear users... This query is for gaussian users. when we do some calculations on charged molecules, is there any way of starting our calclulations with the charge specified on one(or more) of the atoms specifically? for example, if i am using Mn+2, i would like to atleast start my calculation, meaningfully with out just specifying the overall charge of the system. thanks in advance, rajanhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Tue Apr 18 11:10:06 2006 From: "Debasis Sengupta dxs_-_cfdrc.com" To: CCL Subject: CCL:G: G03W Message-Id: <-31542-060418101905-7927-6RG2/F0mqxkP3LllHwuK1w[]server.ccl.net> X-Original-From: Debasis Sengupta Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Tue, 18 Apr 2006 09:20:57 -0500 MIME-Version: 1.0 Sent to CCL by: Debasis Sengupta [dxs%%cfdrc.com] Hi, I am running G98W in dual core AMD Athlon. It uses only one processor. The other processor will simply lie idle. I think the recent multiprocessor window version can do what you are expecting. Jozsef Csontos jozsefcsontos,creighton.edu wrote: >Sent to CCL by: Jozsef Csontos [jozsefcsontos,,creighton.edu] >Hi, > >I have no experience with the windows version, but considering the linux >one the answers are yes for your questions. >My guess is that the same is true for the windows version. > >Best wishes, >Jozsef > >On Thu, 2006-04-13 at 09:32 -0400, Steve Williams willsd]_[appstate.edu >wrote: > > >>Sent to CCL by: Steve Williams [willsd^^^appstate.edu] >>I just got a copy of single computer license copy G03W (could not afford >>the unix version), and am trying to decide what machine to install it >>on. I'd like to get some advice on this: >>1) Will this take advantge of the 64-bit version of windows xp running >>on a 64-bit chip (say an opteron) so as to avoid the 2GB file size >>limitation of G98 and G98W? >>2) If installed on dual core chip machine (perhaps a pentium D) will >>%nproc=2 do the "right thing" and use both cores? >>3) If installed on a two processor motherboard machine will %nproc=2 do >>the right thing? If both processors were dual core, would %nproc=4 >>actually use all four cores? >>Note that this is not a special multiprocessor version of G03W, nor is >>LINDA available. >>Thanks, >>Steve Williams> >> >> >> >> From owner-chemistry@ccl.net Tue Apr 18 11:45:01 2006 From: "jyudenfr-*-umich.edu" To: CCL Subject: CCL:G: Cube file Message-Id: <-31544-060417180420-25275-FdeTEabSUI0c6gme4nr9KQ]^[server.ccl.net> X-Original-From: jyudenfr^umich.edu Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format="flowed" Date: Mon, 17 Apr 2006 17:01:47 -0400 MIME-Version: 1.0 Sent to CCL by: jyudenfr- -umich.edu I too have had trouble making cubefiles at run time so I just made them after the fact using the cubegen utility. You will have to format your checkfile first using the fchk utility. Hope this helps. > > > > > Quoting "Ricky Shen hxhgxy2^_^163.com" : > >> Sent to CCL by: "Ricky Shen" [hxhgxy2[*]163.com] >> Hi, >> >> I want to calculate a Cube file using Gaussian 98, but it give a >> error message and the cube file is not archived. >> >> Gaussian version: G98 a11 >> OS:Redhat Linux 9.0 >> Compiler: pgf77,pgf90 >> >> the error message: >> PGFIO-F-217/formatted read/unit=5/attempt to read past end of file. >> File name = /localtmp/Gau-16205.inp >> formatted, sequential access record = 12 >> In source file dencub.f, at line number 366 >> >> Can you help me to resolve the problem?> > > > > > From owner-chemistry@ccl.net Tue Apr 18 11:42:25 2006 From: "Osman Guner oguner ~~ turquoisecons.com" To: CCL Subject: CCL: CINF Scholarship for Scientific Excellence Sponsored by FIZ Chemie Berlin Message-Id: <-31543-060415200453-13059-2Z2evf40bvRHciCvbCNepA-*-server.ccl.net> X-Original-From: "Osman Guner" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0008_01C660A6.51340880" Date: Sat, 15 Apr 2006 16:04:46 -0700 MIME-Version: 1.0 Sent to CCL by: "Osman Guner" [oguner^^^turquoisecons.com] This is a multi-part message in MIME format. ------=_NextPart_000_0008_01C660A6.51340880 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable The scholarship program of the Division of Chemical Information (CINF) = of the American Chemical Society (ACS) funded by FIZ CHemie Berlin is = designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their = involvement in CINF. =20 =20 Three scholarships valued at $1,000 each will be given out at the 232nd = ACS National Meeting In San Francisco, September 10 =96 14, 2006. = Applicants have to be enrolled at a certified college or university. They have to = present a poster during the Sci-Mix session at the National Meeting. Abstracts = for the poster have to be submitted electronically through OASYS before May = 5, 2006. Please, go to http://oasys.acs.org/acs/232nm/cinf/papers/index.cgi = and click on poster (at the bottom of the page). To enter your abstract, = just follow the instructions. Additionally, a 2,000-word long abstract describing the work to be presented has to be sent in electronic form to = the Chair of the selection committee, Guenter Grethe at ggrethe%a%comcast.net, byJune 15, 2006. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. =20 Winners will be chosen based on contents, presentation and relevance of = the poster and they will be announced at the meeting. The contents shall reflect upon the student=92s work and describe research in the field of cheminformatics and related sciences. Winning posters will be marked = =93Winner of the CINF-FIZ Chemie Berlin Academic Scientific Excellence=94 at the = poster session.=20 =20 Dr. Guenter Grethe 352 Channing Way Alameda, CA 94502-7409 Tel/Fax: 510-865-5152 Mobile: 510-333-7526 e-mail: ggrethe%a%comcast.net =20 =20 Osman F, G=FCner, PhD Principal, Turquoise Consulting oguner%a%turquoisecons.com=20 http://www.turquoisecons.com=20 =20 ------=_NextPart_000_0008_01C660A6.51340880 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

The scholarship program of the = Division of Chemical Information (CINF) of the American Chemical Society (ACS) = funded by FIZ CHemie Berlin is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster = their involvement in CINF.  

 

Three scholarships valued at = $1,000 each will be given out at the 232nd ACS National Meeting In San Francisco, = September 10 – 14, 2006.  Applicants have to be enrolled at a certified college or university.  They have to present a poster during the = Sci-Mix session at the National Meeting.  Abstracts for the poster have to = be submitted electronically through OASYS before May 5, 2006. = Please, go to http://oas= ys.acs.org/acs/232nm/cinf/papers/index.cgi and click on poster (at the bottom of the page).  To enter your = abstract, just follow the instructions.  Additionally, a 2,000-word long abstract = describing the work to be presented has to be sent in electronic form to the Chair of = the selection committee, Guenter Grethe at ggrethe%a%comcast.net, byJune 15, 2006.  Any questions related to applying for one of the = scholarships should be directed to the same e-mail = address.

 

Winners will be chosen based on contents, presentation and relevance of the poster and they will be = announced at the meeting.  The contents shall reflect upon the = student’s work and describe research in the field of cheminformatics and related = sciences. Winning posters will be marked “Winner of the CINF-FIZ Chemie = Berlin Academic Scientific Excellence” at the poster session. =

 

Dr. Guenter Grethe

352 Channing = Way

Alameda, CA 94502-7409

Tel/Fax: 510-865-5152

Mobile: 510-333-7526

e-mail: ggrethe%a%comcast.net

 

 

Osman F, G=FCner, PhD

Principal, Turquoise = Consulting

oguner%a%turquoisecons.com&nbs= p;

http://www.turquoisecons.com&nb= sp;

 

------=_NextPart_000_0008_01C660A6.51340880-- From owner-chemistry@ccl.net Tue Apr 18 12:20:03 2006 From: "John McKelvey jmmckel]_[attglobal.net" To: CCL Subject: CCL:G: SCF and Opt convergence criteria Message-Id: <-31545-060418113520-31609-VBCIwZFl8bdCgjoAtKMZsA.:.server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 18 Apr 2006 11:28:31 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel]|[attglobal.net] My guess is that on experience 10^-8 works for the largest majority of cases, and is not guaranteed for the remainder which occasionally happen... The potential surface may have very small eigenvalues in the Hessian, and also low gradients, but the ratio of the gradient to the Hessian may be larger than the convergence threshold, and in such a case very tight SCF convergence may be necessary... My $0.02 John McKelvey Pablo Echenique Robba pnique^unizar.es wrote: >Sent to CCL by: Pablo Echenique Robba [pnique]^[unizar.es] >Dear CCLers, > >I am performing constrained geometry optimizations at the Hartree-Fock >level with Gaussian03 in the HCO-Ala-NH2 molecule (8 heavy atoms, 8 >hydrogens) fixing the phi and psi Ramachandran angles and relaxing the >rest of the internal coordinates. > >With some basis sets and at certain points of the phi,psi space, I have >experienced some problems to achieve geometry convergence if Opt=Tight >is specified. If I specify SCF=(Conver=10) (which, by the way is more >restrictive than Gaussian's default), the geometry does not converge and >I invariably obtain the same scheme: Maximum Force and RMS Force >converged, but Maximum Displacement and RMS Displacement not converged, >as in the following example: > > Item Value Threshold Converged? > Maximum Force 0.000000 0.000015 YES > RMS Force 0.000000 0.000010 YES > Maximum Displacement 0.000256 0.000060 NO > RMS Displacement 0.000044 0.000040 NO > >However, if I change to SCF=(Conver=12), the problem seems to fix and I >obtain: > > Item Value Threshold Converged? > Maximum Force 0.000006 0.000015 YES > RMS Force 0.000002 0.000010 YES > Maximum Displacement 0.000057 0.000060 YES > RMS Displacement 0.000011 0.000040 YES > >In a number of optimization steps much lower than the maximum allowed. > >Has anyone experienced this? What may be the reason? It seems as if the >Maximum and RMS Displacement were badly computed with Conver=10 and >correctly computed with Conver=12. If this is the case, why is Gaussian >default (equivalent to Conver=8) so low? > >Thanks in advance, > > Pablo. > > > > > > From owner-chemistry@ccl.net Tue Apr 18 12:55:01 2006 From: "Rzepa, Henry h.rzepa/a\imperial.ac.uk" To: CCL Subject: CCL: The first ever molecular model? Message-Id: <-31546-060418122007-1105-Y5FpovULT7C86QAAoHOnMQ(~)server.ccl.net> X-Original-From: "Rzepa, Henry" Content-Type: text/plain; charset="us-ascii" Date: Tue, 18 Apr 2006 17:18:06 +0100 Mime-Version: 1.0 Sent to CCL by: "Rzepa, Henry" [h.rzepa-,-imperial.ac.uk] A photograph of such can be seen at http://en.wikipedia.org/wiki/August_Wilhelm_von_Hofmann#Biography dating from around 1860-65. Hofmann apparently had a large collection, which he used to illustrate his lectures with. Can anyone find any earlier examples of molecular models? It is noteworthy that tetravalent carbon had only just been proposed in 1855 (by, as it happens William Odling, not August Kekule. For spacefill models in print, go see http://www.ch.ic.ac.uk/rzepa/loschmidt/ dating from 1861) Whilst I am at it, the Royal Institution in London has some physical models of the five d-orbitals which they would be interested to date. It is suspected they may have belonged to the Braggs, and <> date from the 1930s. Does anyone happen to know who the first person was to describe the five angular (spherical harmonic) solutions of the H atomic orbitals in the form we know today? Might it have been Pauling? When? -- Henry Rzepa. +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs(!)mac.com (iChat) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK. (Voracious anti-spam filter in operation for received email. If expected reply not received, please phone/fax). From owner-chemistry@ccl.net Tue Apr 18 14:20:01 2006 From: "Eric Scerri scerri:-:chem.ucla.edu" To: CCL Subject: CCL: The first ever molecular model? Message-Id: <-31547-060418141453-15816-8bfiS8nOZVYQF0AvdkhSyA!=!server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-44--426806992 Date: Tue, 18 Apr 2006 11:15:17 -0700 Mime-Version: 1.0 (Apple Message framework v728) Sent to CCL by: Eric Scerri [scerri*|*chem.ucla.edu] --Apple-Mail-44--426806992 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Did Dalton not play with models and even hint at stereochemistry? That would be even earlier. There was a paper by Dennis Rouvray a few years ago in Endevour Magazine which I know you have at IC since I used to look at it there in the Science Museum Library. regards, eric scerri On Apr 18, 2006, at 10:34 AM, Rzepa, Henry h.rzepa/aimperial.ac.uk wrote: > Sent to CCL by: "Rzepa, Henry" [h.rzepa-,-imperial.ac.uk] > A photograph of such can be seen at > > http://en.wikipedia.org/wiki/August_Wilhelm_von_Hofmann#Biography > > dating from around 1860-65. Hofmann apparently had a large > collection, > which he used to illustrate his lectures with. Can anyone find any > earlier examples of molecular models? It is noteworthy that > tetravalent > carbon had only just been proposed in 1855 (by, as it happens > William > Odling, not August Kekule. For spacefill models in print, go see > http://www.ch.ic.ac.uk/rzepa/loschmidt/ dating from 1861) > > Whilst I am at it, the Royal Institution in London has some physical > models of the five d-orbitals which they would be interested to > date. > It is suspected they may have belonged to the Braggs, and <> > date from the 1930s. Does anyone happen to know who the first person > was to describe the five angular (spherical harmonic) solutions of > the H > atomic orbitals in the form we know today? Might it have been > Pauling? > When? > -- > > Henry Rzepa. > +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs-x- > mac.com (iChat) > http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College > London, SW7 2AZ, UK. > > (Voracious anti-spam filter in operation for received email. > If expected reply not received, please phone/fax). > > > > -= 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)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > 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-44--426806992 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1


Did Dalton not play with models = and even hint at stereochemistry?=A0=A0

That would be even = earlier.=A0=A0

There = was a paper by Dennis Rouvray a few years ago in Endevour Magazine which = I know you have at IC since I used to look at it there in the Science = Museum Library.


regards,
eric = scerri







On Apr 18, = 2006, at 10:34 AM, Rzepa, Henry h.rzepa/aimperial.ac.uk wrote:

Sent to CCL by: "Rzepa, Henry" = [h.rzepa-,-imperial.ac.uk]
A photograph = of such can be seen at
http://en.wikipedia.org/wiki/August_Wilhelm_von_Hofmann#Biography

dating = > from around=A0 1860-65. = Hofmann apparently had a large collection,
which he = used to illustrate his lectures with.=A0 Can anyone find any
earlier examples of molecular models? It is = noteworthy that tetravalent
carbon had = only just been proposed in=A0 = 1855 (by, as it happens=A0 = William=A0
Odling, not August=A0 Kekule. For spacefill models = in print, go see
http://www.ch.ic.ac.uk/rz= epa/loschmidt/=A0 = dating from=A0 = 1861)

Whilst I am at it, the=A0 Royal Institution in=A0 London has some = physical
models of the=A0 five=A0 d-orbitals=A0 which they would be = interested to date.
It is suspected they may = have belonged to the Braggs,=A0 = and=A0 = <<might>>
date from the = 1930s.=A0 Does anyone = happen to know who the first person
was to = describe the five angular (spherical harmonic) solutions of the = H
atomic orbitals in the form we know today?=A0 Might it have been=A0 Pauling?
=A0When?=A0
--=A0

Henry = Rzepa.=A0
+44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 = (eFax); rzepahs-x-mac.com (iChat)
=A0http://www.ch.ic.ac.uk/rzepa/ = Dept. Chemistry, Imperial College London, SW7=A0 2AZ, UK.=A0

(Voracious = anti-spam filter in operation for received email.
If expected reply not received, please = phone/fax).



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Dr. Eric = Scerri
Department of Chemistry & = Biochemistry,
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310 206 7443
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UCLA faculty web page:=A0=A0=A0=




= --Apple-Mail-44--426806992-- From owner-chemistry@ccl.net Tue Apr 18 16:09:00 2006 From: "makowskm() chemia.uj.edu.pl" To: CCL Subject: CCL:G: SCF and Opt convergence criteria Message-Id: <-31548-060418160738-15535-kQuAVBhHjzPHAN4rNpgCoQ*server.ccl.net> X-Original-From: makowskm++chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Tue, 18 Apr 2006 22:07:33 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: makowskm*o*chemia.uj.edu.pl I haven't a great knowledge about details of two-electron integrals implementation in Gaussian, but runs with very low convergence criteria (like Conver=10, 12) might be influenced by numerical noise producing some kind of randomness. At least, usually Boys functions are calculated with accuracy of order 10e-14, so ERIs' accuracy would be somewhat around (or few orders worse) this. That would mean that you are very close to numerical limitations (contrary, with Conver=8 the margin should be big enough). But, maybe Gaussian implementation is robust to this? Yours, Marcin -- Dr Marcin Makowski Jagiellonian University Department of Theoretical Chemistry email:makowskm]^[chemia.uj.edu.pl or Kyushu University email:marcin]^[cube.kyushu-u.ac.jp From owner-chemistry@ccl.net Tue Apr 18 22:39:00 2006 From: "John Daily john.daily],[colorado.edu" To: CCL Subject: CCL: Imidazoliums Message-Id: <-31549-060418223731-20592-EV16zmG/JrE6hstG/BVXJA^^server.ccl.net> X-Original-From: John Daily Content-Type: multipart/alternative; boundary=Apple-Mail-3--396696999 Date: Tue, 18 Apr 2006 20:37:07 -0600 Mime-Version: 1.0 (Apple Message framework v749.3) Sent to CCL by: John Daily [john.daily,colorado.edu] --Apple-Mail-3--396696999 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Folks, Does anyone have experience with charged imidazoliums? I am doing molecular dynamic calculations on small droplets of ionic liquids. Obviously as the size of the drops increases, using quantum methods gets too expensive. However, I have not been able to find force field parameters for N+ CCNC five member rings. In particular bond stretching, angle bending and torsional parameters. Any suggestions appreciated. John University of Colorado at Boulder --Apple-Mail-3--396696999 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Folks,

Does anyone have experience = with charged imidazoliums? I am doing molecular dynamic calculations on = small droplets of ionic liquids. Obviously as the size of the drops = increases, using quantum methods gets too expensive. However, I have not = been able to find force field parameters for N+ CCNC five member rings. = In particular bond stretching, angle bending and torsional = parameters.=A0

Any suggestions = appreciated.

John

University of Colorado at = Boulder


= --Apple-Mail-3--396696999--