From chemistry-request@server.ccl.net Tue Apr 30 03:19:12 2002 Received: from mailhub1.otago.ac.nz ([139.80.64.218]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3U7JAA04157 for ; Tue, 30 Apr 2002 03:19:11 -0400 Received: (from root@localhost) by mailhub1.otago.ac.nz (8.10.1/8.10.1) id g3U7J3l12264 for chemistry@ccl.net; Tue, 30 Apr 2002 19:19:03 +1200 Received: from alkali.otago.ac.nz (alkali.otago.ac.nz [139.80.16.4]) by mailhub1.otago.ac.nz (8.10.1/8.10.1) with ESMTP id g3U7J2I12166 for ; Tue, 30 Apr 2002 19:19:02 +1200 From: timr@alkali.otago.ac.nz Message-Id: <200204300719.g3U7J2I12166@mailhub1.otago.ac.nz> Received: from ALKALI/SpoolDir by alkali.otago.ac.nz (Mercury 1.40); 30 Apr 102 19:19:03 +1200 Received: from SpoolDir by ALKALI (Mercury 1.41); 30 Apr 102 19:18:33 +1200 Organization: University of Otago To: chemistry@ccl.net Date: Tue, 30 Apr 2002 19:18:27 +1200 MIME-Version: 1.0 X-scanner: scanned by Inflex 1.0.9 - (http://pldaniels.com/inflex/) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Gaussian98 printing of orbital symmetries Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12b) I apologize for sending this message incomplete the first time, here is it again: When I run jobs on ferrocene in d5h symmetry with Gaussian98, the initial guess orbital symmetries and final orbital symmetries are printed. When I run a calc in d5d symmetry the orbital symmetries are never printed. I need them to be printed so then I can determine excited state symmetries etc. Why are they not printed? I am using exactly the same input for both (including #P and pop=full), bar the atom coordinates of course. By the way, the program correctly determines that it is d5d. Cheers Tim ------------------------------- Tim Robinson Vikings Group Department of Chemistry University of Otago tel 64 3 479 7929 fax 64 3 479 7906 timr@alkali.otago.ac.nz From chemistry-request@server.ccl.net Tue Apr 30 05:30:01 2002 Received: from mu21.vnn.vn ([203.162.4.8]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3U9TsA07015 for ; Tue, 30 Apr 2002 05:29:55 -0400 Received: from win ([203.162.50.231]) by mu21.vnn.vn (Netscape Messaging Server 4.15) with SMTP id GVDJU800.NTQ for ; Tue, 30 Apr 2002 16:32:32 +0700 Message-ID: <007901c1ee98$2ffc2d20$e732a2cb@win> From: "Truong Chu Tam" To: Subject: Can u help me? HyperChem Date: Sun, 28 Apr 2002 16:33:26 +0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_006F_01C1EED2.6C2F8140" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_006F_01C1EED2.6C2F8140 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all, I'm a new user of HyperChem.=20 Could you pls tell me what's meaning of the following things or where I = can find on the internet: I. TOTAL ENERGY: In log file , we get the total energy result. What's diferrence between = Ab-Initio & PM3/AM1 methods in total energy?: II. IN AB INITIO : 1/ it has an extra option - extra shell type. When do we use an extra = shell type? II. TRANSITION STATE SEARCH 1/ When running transition state, what's meaning of TOTAL ENERGY ? = Virial ? 2/ I'm search the transition state of reaction between Cellulose & = Triazine 1,3,5 - clo Option A: .cellulose withdrawn 1 H & Triazine withdraw 1 clo , too. = And products is non-charged product. Option B : cellulose withdrawn 1 H & Triazine. Product is 1 = non-charged & Ion Cl- .=20 What's the total charge for each option when it's run PM3/Ab-Initio? If you know , pls send email to my address : tamtruong@hcm.vnn.vn Many thanks in advance. chu tam ------=_NextPart_000_006F_01C1EED2.6C2F8140 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear all,
 
I'm a new user of HyperChem. =
 
Could you pls tell me what's meaning of = the=20 following things or where I can find on the internet:
 
I. TOTAL ENERGY:
 
In log file , we get the total energy result. What's diferrence = between=20 Ab-Initio & PM3/AM1 methods in total energy?:
 
II. IN AB INITIO :
 
1/ it has an extra option - extra shell type. When do we use an = extra shell=20 type?
II. TRANSITION STATE SEARCH

1/ When running transition state, what's meaning of TOTAL = ENERGY ?=20 Virial ?
2/ I'm search the transition state of reaction between = Cellulose=20 & Triazine 1,3,5 - clo
 
    Option A: .cellulose withdrawn 1 H & = Triazine =20 withdraw 1 clo , too. And products is non-charged product.
    Option B : cellulose withdrawn 1 H & = Triazine.=20 Product is 1 non-charged & Ion Cl-  .
 
What's the total charge for each option when it's run=20 PM3/Ab-Initio?
 
If you know , pls send email to my = address : tamtruong@hcm.vnn.vn
Many = thanks in=20 advance.
chu tam
------=_NextPart_000_006F_01C1EED2.6C2F8140-- From chemistry-request@server.ccl.net Tue Apr 30 13:37:53 2002 Received: from ultra.chem.ucsb.edu ([128.111.114.119]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3UHbrA15688 for ; Tue, 30 Apr 2002 13:37:53 -0400 Received: from localhost (bushnell@localhost) by ultra.chem.ucsb.edu (8.9.3+Sun/8.9.1) with ESMTP id KAA28303 for ; Tue, 30 Apr 2002 10:37:43 -0700 (PDT) Date: Tue, 30 Apr 2002 10:37:43 -0700 (PDT) From: John Bushnell To: chemistry@ccl.net Subject: Re: CCL:Gaussian98 printing of orbital symmetries In-Reply-To: <200204300719.g3U7J2I12166@mailhub1.otago.ac.nz> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does Gaussian "attempt" to output the symmetry? That is, is the listing of the orbital symmetries given after the SCF completes, but they are listed as, for example (A?). Gaussian often has trouble determining the symmetry of orbitals. What I usually do is try and look at the orbitals with Molekel, and figure out what the symmetries are myself. Usually works unless they are really messed/mixed up. The only other thing I can think of is that maybe D5d actually isn't fully supported. - John On Tue, 30 Apr 2002 timr@alkali.otago.ac.nz wrote: > When I run jobs on ferrocene in d5h symmetry with Gaussian98, > the initial guess > orbital symmetries and final orbital symmetries are printed. When I > run a > calc in d5d symmetry the orbital symmetries are never printed. > I need them to be printed so then I can determine excited state > symmetries etc. > Why are they not printed? I am using exactly the same input for > both (including #P and pop=full), bar the atom coordinates of > course. > > By the way, the program correctly determines that it is d5d. > Cheers > Tim > > ------------------------------- > Tim Robinson > Vikings Group > Department of Chemistry > University of Otago > tel 64 3 479 7929 > fax 64 3 479 7906 > timr@alkali.otago.ac.nz From chemistry-request@server.ccl.net Tue Apr 30 17:48:03 2002 Received: from mailhub1.otago.ac.nz ([139.80.64.218]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3ULm2A19985 for ; Tue, 30 Apr 2002 17:48:02 -0400 Received: (from root@localhost) by mailhub1.otago.ac.nz (8.10.1/8.10.1) id g3ULltk19769 for chemistry@ccl.net; Wed, 1 May 2002 09:47:55 +1200 Received: from alkali.otago.ac.nz (alkali.otago.ac.nz [139.80.16.4]) by mailhub1.otago.ac.nz (8.10.1/8.10.1) with ESMTP id g3ULlsI19673 for ; Wed, 1 May 2002 09:47:54 +1200 From: timr@alkali.otago.ac.nz Message-Id: <200204302147.g3ULlsI19673@mailhub1.otago.ac.nz> Received: from ALKALI/SpoolDir by alkali.otago.ac.nz (Mercury 1.40); 1 May 102 09:47:54 +1200 Received: from SpoolDir by ALKALI (Mercury 1.41); 1 May 102 09:47:33 +1200 Organization: University of Otago To: chemistry@ccl.net Date: Wed, 1 May 2002 09:47:28 +1200 MIME-Version: 1.0 X-scanner: scanned by Inflex 1.0.9 - (http://pldaniels.com/inflex/) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:Gaussian98 printing of orbital symmetries Priority: normal References: <200204300719.g3U7J2I12166@mailhub1.otago.ac.nz> In-reply-to: X-mailer: Pegasus Mail for Win32 (v3.12b) I should clarify this is not a case of (?) which I can understand. There is simply no "orbital symmetries" section at all, neither initial guess nor final converged. The population analysis starts with the eigenvalues. Thanks for the help Tim On 30 Apr 02, at 10:37, John Bushnell wrote: Does Gaussian "attempt" to output the symmetry? That is, is the listing of the orbital symmetries given after the SCF completes, but they are listed as, for example (A?). Gaussian often has trouble determining the symmetry of orbitals. What I usually do is try and look at the orbitals with Molekel, and figure out what the symmetries are myself. Usually works unless they are really messed/mixed up. The only other thing I can think of is that maybe D5d actually isn't fully supported. - John On Tue, 30 Apr 2002 timr@alkali.otago.ac.nz wrote: > When I run jobs on ferrocene in d5h symmetry with Gaussian98, > the initial guess > orbital symmetries and final orbital symmetries are printed. When I > run a > calc in d5d symmetry the orbital symmetries are never printed. > I need them to be printed so then I can determine excited state > symmetries etc. > Why are they not printed? I am using exactly the same input for > both (including #P and pop=full), bar the atom coordinates of > course. > > By the way, the program correctly determines that it is d5d. > Cheers > Tim > > ------------------------------- > Tim Robinson > Vikings Group > Department of Chemistry > University of Otago > tel 64 3 479 7929 > fax 64 3 479 7906 > timr@alkali.otago.ac.nz -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Tue Apr 30 11:51:40 2002 Received: from mail.hamilton.edu ([150.209.8.98]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3UFpeA14061 for ; Tue, 30 Apr 2002 11:51:40 -0400 Received: from conversion-daemon.mail.hamilton.edu by mail.hamilton.edu (iPlanet Messaging Server 5.1 (built May 7 2001)) id <0GVE00I0118VEE@mail.hamilton.edu> for chemistry@ccl.net; Tue, 30 Apr 2002 11:52:05 -0400 (EDT) Received: from [150.209.87.100] (chemistry-659-218.hamilton.edu [150.209.87.100]) by mail.hamilton.edu (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTPA id <0GVE00GO41ESN9@mail.hamilton.edu> for chemistry@ccl.net; Tue, 30 Apr 2002 11:52:05 -0400 (EDT) Date: Tue, 30 Apr 2002 11:52:00 -0400 From: Steven Feldgus Subject: Undergraduate Computational Chemistry Conference To: chemistry@ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; format=flowed; charset=us-ascii Content-transfer-encoding: 7BIT [This is being posted on behalf of George Shields (gshields@hamilton.edu).] April 29, 2002 To Faculty with Research Interests in Computational Chemistry : I am pleased to announce a national conference devoted solely to undergraduate computational chemistry, to be held at Hamilton College in Clinton, NY, from July 21-23. This conference is a great opportunity for undergraduates to learn about the breadth of research in computational chemistry, and to discuss their work with other undergraduate computational chemists and leaders in the field. For faculty, this conference will be an opportunity to generate a network of computational chemists at undergraduate institutions, fostering collaboration and developing a sense of community in the field. We have assembled an excellent group of speakers, all of whom will be available to speak with undergraduates about their work or career opportunities in the field of computational chemistry. Our confirmed speakers include: Heather Carlson (University of Michigan) Christopher Cramer (University of Minnesota) Barbara Garrison (Pennsylvania State University) Roberto Gomperts (SGI) Michael Gilson (University of Maryland Biotechnology Institute) Nick Hodge (Amphora Discovery Corp.) Wilma Olson (Rutgers University) Harold Scheraga (Cornell University) The talks will be split between Monday and Tuesday mornings, with undergraduate poster sessions taking place in the afternoons. Details of the talks (posted as available), as well as links to the speakers web sites, can be found on our web site at http://mars.chem.hamilton.edu/conference. Registration is $150 per faculty member, $50 per faculty guest, and $50 per undergraduate, and includes: * Two nights accommodation in recently-renovated college housing * All meals, including a barbeque dinner on Sunday, July 21st * A student social activity on Monday night. Costs for the conference are being kept low due to generous financial assistance from Hamilton College and SGI. Registration materials are due by June 7th, and the deadline for poster submission is July 8th. Undergraduates from any institution are strongly encouraged to submit posters. Additional details about accommodations and poster submission, including registration forms, can be found on the web site listed above. This conference is the first organized by the MERCURY high performance computer center (Molecular Educational Research Consortium in Undergraduate computational chemistRY), recently created by seven undergraduate institutions with additional funding > from NSF. One of the aims of our consortium is to increase the visibility of faculty working at predominantly undergraduate institutions with undergraduates. If you would like your undergraduate research group listed on our web site (http://mars.hamilton.chem.edu), please contact our System Manager, Jennifer Sturm (jsturm@hamilton.edu). If you know of someone else who would be interested in this conference, please distribute this information to the appropriate person. We look forward to seeing you and your students at Hamilton this summer! Sincerely, George C. Shields Professor & Chair Hamilton College Department of Chemistry From chemistry-request@server.ccl.net Tue Apr 30 10:19:31 2002 Received: from syrres.com ([204.168.121.242]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3UEJUA11876 for ; Tue, 30 Apr 2002 10:19:31 -0400 Received: from [127.0.0.1] (HELO apollo.syrres.com) by syrres.com (CommuniGate Pro SMTP 3.5.6) with SMTP id 1941248 for chemistry@ccl.net; Tue, 30 Apr 2002 10:19:24 -0400 Received: from apollo.syrres.com ([204.168.121.242]) by apollo.syrres.com (NAVGW 2.5.1.6) with SMTP id M2002043010192414335 for ; Tue, 30 Apr 2002 10:19:24 -0400 Received: from (pc-citra.syrres.com [207.127.134.49]) by apollo.syrres.com with SMTP (MailShield v1.5); Tue, 30 Apr 2002 10:19:24 -0400 Message-Id: <4.3.2.7.2.20020430101502.00b71368@apollo.syrres.com> X-Sender: citra@apollo.syrres.com X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Date: Tue, 30 Apr 2002 10:19:23 -0400 To: chemistry@ccl.net From: Mario Citra Subject: Ising Hamiltonian Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed I am looking for information regarding the use of the Ising Hamiltonian to compute the macroscopic pKa's of a compound from microscopic pKa's. Specifically, I am trying to find some implicit instructions on how the titration (charge) curve is derived using the Ising model. Regards, Mario J. Citra Ph.D. Syracuse Research Corporation (315) 452-8406 citra@syrres.com http://esc.syrres.com/