From owner-chemistry@ccl.net Sun Apr 27 12:10:01 2008 From: "Alina Osnis alina_roz|-|hotmail.com" To: CCL Subject: CCL:G: Constant calculation/conversion problem Message-Id: <-36838-080427043758-15470-tQhlV0G4U8YjCAzABbsooA]_[server.ccl.net> X-Original-From: "Alina Osnis" Date: Sun, 27 Apr 2008 04:37:54 -0400 Sent to CCL by: "Alina Osnis" [alina_roz:hotmail.com] Dear all, I'm trying to calculate K(angular) constant, and I need to get this K in units of Kcal/mol*rad2. What I have now is frequency value in units of cm-1 from Gaussian output. My question is which formula and constants should I use for this calculation and conversion. Thanks for your help, Alina email:alina_roz,hotmail.com From owner-chemistry@ccl.net Sun Apr 27 12:45:01 2008 From: "Liang Shi shiliang###mail.ustc.edu.cn" To: CCL Subject: CCL:G: Problems in CPCM Optimization Message-Id: <-36839-080427000044-28968-bZMeoVZlwuoNRB7XLCznmw/./server.ccl.net> X-Original-From: "Liang Shi" Date: Sun, 27 Apr 2008 00:00:40 -0400 Sent to CCL by: "Liang Shi" [shiliang . mail.ustc.edu.cn] Dear CCL readers, I do geometry optimizations on a 14 heavy atom system using B3LYP hybrid functionals on the 6-31+G(d) basis set(solvation model: CPCM/Bondi/alpha=1.20). I do gas phase optimizations without any problem, but when it comes to SCRF solvation (DMSO), my jobs crashes, with error message as follows: BldSpC: Error generating genealogic tree for sphere 104 at level 15 Error termination via Lnk1e in /home/user/ustcguo/g03/l301.exe at Sat Apr 26 23:33:01 2008. I think it is related to the solvation model.However, I have no idea about the source of this error. Neither do I know how to solve it. I will be very grateful if someone can help me understand this error or tell me how to solve it. Thank You Best regards, Liang Shi From owner-chemistry@ccl.net Sun Apr 27 19:46:00 2008 From: "Kalju Kahn kalju%%chem.ucsb.edu" To: CCL Subject: CCL:G: UV-vis and ECD spectra Message-Id: <-36840-080427194325-13811-8bfiS8nOZVYQF0AvdkhSyA*o*server.ccl.net> X-Original-From: "Kalju Kahn" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Sun, 27 Apr 2008 16:43:06 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Kalju Kahn" [kalju-*-chem.ucsb.edu] Guanna, I believe the other way in G03 CIS, but it has also limited accuracy. For UV-Vis absorption and CD of usual molecules (closed shell singlets) you need to consider vertical excitations from the ground singlet state into excited singlet states (no spin flip upon excitation). The number of states depends on how many spectral peaks you want to calculate. Let's say you have amide as the longest-wavelength chromophore. This has n->pi* and pi->pi* transitions fairly close, so you need to consider both of the states to get the correct CD spectrum. But because the methods are not perfect, CIS might think that n->pi* is state 3 and pi->pi* is excited state 5, so in this case you'll need to calculate maybe 6 states and identify ones that correspond to transitions of interest. Finally, in G98 there was a sign error (in magnetic transition dipole part, maybe?), so one had to switch signs in the CD formula based on the vector product of transition dipoles. I do not know if it's fixed in G03 but you can run some simple tests to see if the calculated CD signal is correct or mirror of the experimental one. Best regards, Kalju > Dear all CCLer, > > I want to calculate the UV-vis and ECD spectra by G03. I find there is one > way from G03 manual, that is TD. But I really want to know > > 1. which state should be chosen, single or triplet? > > 2. How many states usually need be defined? > > Any advice is welcome. > > Thanks in advance! > > best wishes > Guanna Li > gnli|-|dicp.ac.cn > > > > > > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr. Kalju Kahn Department of Chemistry and Biochemistry UC Santa Barbara, CA 93106 From owner-chemistry@ccl.net Sun Apr 27 23:08:01 2008 From: "Rajarshi Guha rguha===indiana.edu" To: CCL Subject: CCL: Call for CINF Session Proposals Message-Id: <-36841-080427230510-26192-eGV+40BO/Usxv32d4ASUvw(~)server.ccl.net> X-Original-From: Rajarshi Guha Content-Transfer-Encoding: 7bit Content-Type: multipart/signed; protocol="application/pgp-signature"; micalg=pgp-sha1; boundary="Apple-Mail-6--883541175" Date: Sun, 27 Apr 2008 23:04:52 -0400 Mime-Version: 1.0 (Apple Message framework v753) Sent to CCL by: Rajarshi Guha [rguha*indiana.edu] This is an OpenPGP/MIME signed message (RFC 2440 and 3156) --Apple-Mail-6--883541175 Content-Type: multipart/alternative; boundary=Apple-Mail-5--883541224 --Apple-Mail-5--883541224 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed As part of expanding the programming in the CINF division, we would like to solicit session proposals for future ACS meetings. Given the diversity of the division, we are interested in a wide variety of topics ranging from * Advances in chemical information managment, access, dissemination and communication * Various aspects of cheminformatics research including algorithm development and applications in various areas * Research and applications in the area of chemical databases * New technologies that enhance and advance the use of chemical information * Intellectual property issues * Instruction For examples of recent session topics visit the following links: http://oasys.acs.org/acs/235nm/techprogram/CINF.HTM http://oasys.acs.org/acs/234nm/techprogram/CINF.HTM http://oasys.acs.org/acs/233nm/techprogram/CINF.HTM http://oasys.acs.org/acs/232nm/techprogram/CINF.HTM We are currently interested in proposals for the Salt Lake City national meeting (Spring 2009) and Washington D.C. (Fall 2009), but will also consider session proposals for future meetings. We should point out that due to programming constraints and recurring sessions, we can't include all proposed sessions in a given meeting. However we hope that prospective session organizers will consider organizing in later meetings. For the Salt Lake City meeting (Spring 2009), the deadline for session proposals is 1st July 2008 (though any session proposals that we can approve before mid May will go into the C&EN call for papers for Salt Lake City). For later meetings there is no specific deadline and we'll consider proposals till the program is filled up. As a session organizer, you'd specify the topic of the session, seek out speakers (either by invitation or by putting out a call for papers) and arrange the talks in the session. If you're new to ACS programming, you'll be paired with an experienced CINF member to help out with the details of setting up the session. If you're interested in organizing a session, please send an email to Rajarshi Guha (rguha[#]indiana.edu) or Leah Solla (lrm1[#]cornell.edu) with the title of the session and a brief description of the topic and scope. If the proposal is approved by the CINF program committee, you'll be included in the schedule for the appropriate meeting and you can then start organizing! If you have any questions feel free to contact me at rguha[#]indiana.edu ------------------------------------------------------------------- Rajarshi Guha GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 ------------------------------------------------------------------- Finally I am becoming stupider no more - Paul Erdos' epitaph --Apple-Mail-5--883541224 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1
As part of expanding the programming in the CINF = division, we wouldlike to solicit session proposals for = future ACS meetings. Given thediversity of the division, we = are interested in a wide variety oftopics ranging = > from
* Advances in chemical information = managment, access,=A0=A0dissemination and = communication* Various aspects of cheminformatics research = including algorithm=A0=A0development and applications in = various areas* Research and applications in the area of = chemical databases* New technologies that enhance and = advance the use of chemical=A0=A0information=A0*= Intellectual property issues* = Instruction
For examples of recent session = topics visit the following links:
http://oasys.= acs.org/acs/235nm/techprogram/CINF.HTMhttp://oasys.= acs.org/acs/234nm/techprogram/CINF.HTMhttp://oasys.= acs.org/acs/233nm/techprogram/CINF.HTMhttp://oasys.= acs.org/acs/232nm/techprogram/CINF.HTM = We are currently interested in proposals for the = Salt Lake Citynational meeting (Spring 2009) and Washington = D.C. (Fall 2009), butwill also consider session proposals = for future meetings. We shouldpoint out that due to = programming constraints and recurring sessions,we can't = include all proposed sessions in a given meeting. However = wehope that prospective session organizers will consider = organizing inlater = meetings.
For the Salt Lake City meeting = (Spring 2009), the deadline for sessionproposals is 1st = July 2008 (though any session proposals that we canapprove = before mid May will go into the C&EN call for papers for = SaltLake City). For later meetings there is no = specificdeadline and we'll consider proposals till the = program is filled up.
As a session = organizer, you'd specify the topic of the session, seekout = speakers (either by invitation or by putting out a call = forpapers) and arrange the talks in the session. If you're = new to ACSprogramming, you'll be paired with an experienced = CINF member to helpout with the details of setting up the = session.
If you're interested in organizing = a session, please send an email toRajarshi Guha (rguha[#]indiana.edu) or Leah Solla = (lrm1[#]cornell.edu)with = the title of the session and a brief description of the topic = andscope. If the proposal is approved by the CINF program = committee,you'll be included in the schedule for the = appropriate meeting and youcan then start = organizing!
If you have any questions feel = free to contact me at rguha[#]indiana.edu


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

Rajarshi Guha=A0= <rguha[#]indiana.edu>

GPG = Fingerprint: D070 5427 CC5B 7938 929C=A0 DD13 66A1 922C 51E7 9E84=A0

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

Finally I am becoming stupider no = more

=A0 - = Paul Erdos' epitaph



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