From owner-chemistry@ccl.net Tue Oct 31 02:20:00 2006 From: "Young Leh youngleh~~gmail.com" To: CCL Subject: CCL:G: UV Spectra Calculation using Gaussian03 Message-Id: <-32906-061031021858-10655-IpOVAZDRk4bD9b62xXC1Jw_+_server.ccl.net> X-Original-From: "Young Leh" Date: Tue, 31 Oct 2006 02:18:57 -0500 Sent to CCL by: "Young Leh" [youngleh_+_gmail.com] I am planing to calculate UV spectra using Gaussian03. I found "TD" is keyword to go from the manual but it does not state clearly how to use it. B3LYP/6-31G* TD UV Spectra molecular specification Can I extract the info Absorbance vs. Lamda and compare with exeprimental spectra? Thanks From owner-chemistry@ccl.net Tue Oct 31 03:03:01 2006 From: "Barbara Jagoda-Cwiklik barbara.cwiklik * uochb.cas.cz" To: CCL Subject: CCL:G: optimization Message-Id: <-32907-061030063441-29755-x993cI0q6ynu9BmTbzCDEg-$-server.ccl.net> X-Original-From: "Barbara Jagoda-Cwiklik" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 30 Oct 2006 12:34:36 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: "Barbara Jagoda-Cwiklik" [barbara.cwiklik-x-uochb.cas.cz] > Sent to CCL by: "Biju AR" [biju.ar]![gmail.com] > ------=_Part_52718_15425909.1162015988539 > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > Hello > I am new to this field so let me take bail in advance if the question is > too simple. I tried to optimize a mono nuclear complex containing coordinated water molecule in *Gaussian 03 by dft method *(opt > B3LYP/extrabasis gfoldprint POP=FULL). During optimization one of the hydrogen from the metal coordinated water molecule detached and compound became chemically incorrect. so i did constrain for both hydrogen( bond length and dihedral angle) by using molden program. but optimization terminated with an error > Error termination request processed by link 9999. > Error termination via Lnk1e in /usr/opt//g03/l9999.exe > So what should be the problem?. What shall I do to get an optimized structure?. Any information is greatly appreciated. > > Thanks Hi Biju.Ar, It was of course discussed on CCL. You can try: http://ftp.ccl.net/chemistry/resources/messages/2006/05/12.001-dir/index.html http://www.ccl.net/chemistry/resources/messages/2006/06/06.002-dir/index.html or search archiv ;) Regards, Basia -- Barbara Jagoda-Cwiklik, Ph.D Center for Biomolecules and Complex Molecular Systems Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Prague, Czech Republic e-mail: barbara.cwiklik[#]uochb.cas.cz From owner-chemistry@ccl.net Tue Oct 31 04:41:01 2006 From: "spitaleri.andrea^_^hsr.it" To: CCL Subject: CCL: theoretical study of pi-pi stacking Message-Id: <-32908-061031043859-14551-Q/fVjLAIDRh+8aASj8CpcQ|*|server.ccl.net> X-Original-From: Content-Language: en Content-Type: multipart/mixed; boundary="--407674eb7385f5a" Date: Tue, 31 Oct 2006 10:22:15 +0100 MIME-Version: 1.0 Sent to CCL by: [spitaleri.andrea]-[hsr.it] This is a multi-part message in MIME format. ----407674eb7385f5a Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Content-Transfer-Encoding: 7bit "Aromatic-Aromatic Interactions: Electrostatic or Charge Transfer ?" C. A. Hunter, Angew. Chem. Int. Ed., 1993, 32, 1584-1586. The Role of Aromatic Interactions in Molecular Recognition" C. A. Hunter, Chem Soc. Rev., Meldola Lecture, 1994, 101-109. "Aromatic Interactions in Proteins, DNA and Synthetic Receptors" C. A. Hunter, Phil. Trans. R. Soc. Lond. A, 1993, 345, 77-85 "Chemical Double Mutant Cycles for the Measurement of Weak Intermolecular Interactions: Edge-to-Face Aromatic Interactions" H. Adams, F. J. Carver, C. A. Hunter, J. C. Morales and E. M. Seward, Angew. Chem. Int. Ed. 1996, 35, 1542-1544. "How Strong is a π-Facial H-bond ?" H. Adams, K. D. M. Harris, G. A. Hembury, C. A. Hunter, D. Livingstone and J. F. McCabe, J. Chem. Soc., Chem. Commun. 1996, 2531-2532. "Aromatic Interactions" C. A. Hunter, K. Lawson, J. Perkins and C. Urch, J. Chem. Soc. Perkin Trans. 2 2001, 651-669. "An Evaluation of Force-Field Treatments of Aromatic Interactions" G. Chessari, C. A. Hunter, C. R. M. Low, M. J. Packer, J. G. Vinter and C. Zonta, Chem. Eur. J, 2002, 8, 2860-2867. check also here: http://www.chris-hunter.staff.shef.ac.uk/pub.html Regards Andrea Andrea Spitaleri PhD Dulbecco Telethon Institute c/o DIBIT Scientific Institute Biomolecular NMR, 1B4 Via Olgettina 58 20132 Milano (Italy) ----- Original Message ----- > From: "jun tie cheng ccl]=[mail.sioc.ac.cn" Date: Tuesday, October 31, 2006 3:34 am Subject: CCL: theoretical study of pi-pi stacking > Sent to CCL by: "jun tie cheng" [ccl++mail.sioc.ac.cn] > Hi all, > > Can anyone suggest some articles on the theoretical study of pi-pi > stacking? > > thanks in advance! > > sincerely, > > JAY > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > changethe strange characters on the top line to the #,# sign. You > can also> Conferences: http://server.ccl.net/chemistr > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > RTFI: http://www.ccl.net/chemistr > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > > ******************************************************************** Sostieni la ricerca del San Raffaele con il 5permille! E' SEMPLICE E NON COSTA NULLA. Basta indicare nell'apposito riquadro della dichiarazione dei redditi ("Ricerca sanitaria") il codice fiscale della Fondazione Centro S. Raffaele del Monte Tabor: 03 06 42 80 153 e ricordarsi di firmare. Se vuoi saperne di piu' scrivi a 5permille#,#hsr.it o vai sul sito www.5xmille.org ----407674eb7385f5a Content-Type: text/x-vcard; name="spitaleri.andrea.vcf"; charset="iso-8859-1" Content-Disposition: attachment; filename="spitaleri.andrea.vcf" Content-Description: Card for Content-Transfer-Encoding: quoted-printable begin=3Avcard n=3ASpitaleri=3BAndrea fn=3AAndrea Spitaleri tel=3Bfax=3A+390226434153 org=3ADibit Scientific Insititute=3BBioMolecular Structure adr=3A=3B=3Bvia Olgettina 58=3BMilan=3B=3B24132=3BItaly version=3A2=2E1 email=3Binternet=3Aspitaleri=2Eandrea=40hsr=2Eit title=3ADr end=3Avcard ----407674eb7385f5a-- From owner-chemistry@ccl.net Tue Oct 31 05:15:00 2006 From: "Karol Langner karol.langner ~~ kn.pl" To: CCL Subject: CCL: theoretical study of pi-pi stacking Message-Id: <-32909-061031044420-17281-UxPxIym2qY4q1JJ2ImJ25Q]^[server.ccl.net> X-Original-From: Karol Langner Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="utf-8" Date: Tue, 31 Oct 2006 11:43:23 +0100 MIME-Version: 1.0 Sent to CCL by: Karol Langner [karol.langner||kn.pl] On Tuesday 31 of October 2006 03:34, jun tie cheng ccl]=[mail.sioc.ac.cn wrote: > Sent to CCL by: "jun tie cheng" [ccl++mail.sioc.ac.cn] > Hi all, > > Can anyone suggest some articles on the theoretical study of pi-pi > stacking? > > thanks in advance! > > sincerely, > > JAY 1. J. Chem. Soc.-Perkin Trans. 2, 5, pp. 651-669 (2001) "Aromatic interactions" 2. J. Am. Chem. Soc., 124, pp. 104-112 (2002) "Origin of attraction and directionality of the x/x interaction: model chemistry calculations of benzene dimer interaction" 3. J. Phys. Chem. A, 110, pp. 10656-10668 (2006) "High-accuracy qunatum mechanical studies of pi-pi interactions in benzene dimers" ... and references therein and citations of. Karol -- written by Karol Langner Tue Oct 31 11:17:51 CET 2006 From owner-chemistry@ccl.net Tue Oct 31 05:50:00 2006 From: "Vincent Xianlong Wang xloongw*|*yahoo.com" To: CCL Subject: CCL: theoretical study of pi-pi stacking Message-Id: <-32910-061031051753-10127-5cY3l86rit5A2Rgsg74OWQ{=}server.ccl.net> X-Original-From: Vincent Xianlong Wang Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 31 Oct 2006 01:17:50 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Vincent Xianlong Wang [xloongw _ yahoo.com] Hi JAY, There must be many papers published on this subject. For example, the below are two recent papers on pi-pi interactions in benzene dimers. J. Phys. Chem. A, 110 (34), 10345 -10354, 2006. J. Phys. Chem. A, 110 (37), 10656 -10668, 2006. Use any search engines available to you and find more on this topic. Best regards, Vincent --- "jun tie cheng ccl]=[mail.sioc.ac.cn" wrote: > Sent to CCL by: "jun tie cheng" > [ccl++mail.sioc.ac.cn] > Hi all, > > Can anyone suggest some articles on the theoretical > study of pi-pi > stacking? > > thanks in advance! > > sincerely, > > JAY > > > > -= This is automatically added to each message by > the mailing script =- > To recover the email address of the author of the > message, please change > the strange characters on the top line to the ]=[ > sign. You can also > look up the X-Original-From: line in the mail > header.> > E-mail to administrators: CHEMISTRY-REQUEST]=[ccl.net > or use> > Before posting, check wait time at: > http://www.ccl.net> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > ____________________________________________________________________________________ Access over 1 million songs - Yahoo! Music Unlimited (http://music.yahoo.com/unlimited) From owner-chemistry@ccl.net Tue Oct 31 07:03:00 2006 From: "Tanja van Mourik tanja.vanmourik#,#st-andrews.ac.uk" To: CCL Subject: CCL: theoretical study of pi-pi stacking Message-Id: <-32911-061031063853-10569-TL7fmqAOlz/iGNJ0A+nVDw{=}server.ccl.net> X-Original-From: Tanja van Mourik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 31 Oct 2006 10:32:13 +0000 MIME-Version: 1.0 Sent to CCL by: Tanja van Mourik [tanja.vanmourik---st-andrews.ac.uk] Dar Jay, > Can anyone suggest some articles on the theoretical study of pi-pi > stacking? For ab initio studies on pi-pi interactions, check out publications by Pavel Hobza et al. and by C.D. Sherrill et al. Best wishes, Tanja -- ================================================================= Tanja van Mourik Royal Society University Research Fellow School of Chemistry, University of St. Andrews North Haugh, St. Andrews Fife KY16 9ST, Scotland (UK) email: tanja.vanmourik|-|st-andrews.ac.uk web: http://chemistry.st-and.ac.uk/staffmember.php?id=tvm ================================================================= From owner-chemistry@ccl.net Tue Oct 31 09:24:00 2006 From: "Igor Avilov avilovi : averell.umh.ac.be" To: CCL Subject: CCL:G: UV Spectra Calculation using Gaussian03 Message-Id: <-32912-061031091710-28776-SaXQK9oBFaGKLgdDdewT3A a server.ccl.net> X-Original-From: "Igor Avilov" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 31 Oct 2006 15:23:32 +0100 MIME-Version: 1.0 Sent to CCL by: "Igor Avilov" [avilovi##averell.umh.ac.be] Dear Young Leh, Don't forget that experimental absorption bands have a certain lineshape, which is normally not present in the results of the calculation. What you have in the output are energies and transition dipole moments. So, if you want to simulate the experimental absorption spectrum, you must add lineshapes to your calculated transitions to account for the fact that there is a certain probability to absorb a photon at a certain wavelength. For example, to simulate the absorption spectrum, which is given in absorption cross sections, you can use, if I'm not mistaken, the following formula: sigma(nu)=pi/(3*c*epsilon-zero*Plank constant h crossed) * Sum (over i) [g-i(nu)*nu*(mu-i)*(mu-i)] where c is the speed of light; nu is the frequency; mu-i is the transition dipole moment for i-th transition; g-i(nu) is the amplitude of the lineshape function at frequency nu for i-th transition; the sum goes over all transitions. The lineshape function can be Gaussian or Lorentzian. You must extract half-width of the absorption bands from the experimental spectrum. I hope that helps, Igor. -----Original Message----- > From: owner-chemistry|a|ccl.net [mailto:owner-chemistry|a|ccl.net] Sent: mardi 31 octobre 2006 8:40 To: Igor Avilov Subject: CCL:G: UV Spectra Calculation using Gaussian03 Sent to CCL by: "Young Leh" [youngleh_+_gmail.com] I am planing to calculate UV spectra using Gaussian03. I found "TD" is keyword to go from the manual but it does not state clearly how to use it. B3LYP/6-31G* TD UV Spectra molecular specification Can I extract the info Absorbance vs. Lamda and compare with exeprimental spectra? Thankshttp://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 Tue Oct 31 13:04:00 2006 From: "Shobe, David David.Shobe()sud-chemie.com" To: CCL Subject: CCL:G: UV Spectra Calculation using Gaussian03 Message-Id: <-32913-061031123944-26363-qWl1h8551uT7YWyyhNiGOA[a]server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 31 Oct 2006 18:38:55 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe-x-sud-chemie.com] Unfortunately, none of the methods in Gaussian will give you an actual spectrum (i.e. a continuous graph of absorbance v. wavelength). All you will get are energy levels and transition moments. To the list: is there a program that will calculate actual spectra? Nothing was available when I last asked (about five years ago) but maybe that's changed. --David Shobe -----Original Message----- > From: owner-chemistry^^^ccl.net [mailto:owner-chemistry^^^ccl.net] Sent: Tuesday, October 31, 2006 2:22 AM To: Shobe, David Subject: CCL:G: UV Spectra Calculation using Gaussian03 Sent to CCL by: "Young Leh" [youngleh_+_gmail.com] I am planing to calculate UV spectra using Gaussian03. I found "TD" is keyword to go > from the manual but it does not state clearly how to use it. B3LYP/6-31G* TD UV Spectra molecular specification Can I extract the info Absorbance vs. Lamda and compare with exeprimental spectra? Thankshttp://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 Oct 31 15:36:00 2006 From: "Marius Retegan marius.retegan _ yahoo.com" To: CCL Subject: CCL:G: exact qm geometry in oniom calculations (for gaussian) Message-Id: <-32914-061031150938-13371-8BGWz6bLCrYazSdRpU+21A-,-server.ccl.net> X-Original-From: Marius Retegan Content-Type: multipart/alternative; boundary="0-435519340-1162321753=:89710" Date: Tue, 31 Oct 2006 11:09:13 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Marius Retegan [marius.retegan..yahoo.com] --0-435519340-1162321753=:89710 Content-Type: text/plain; charset=ascii Content-Transfer-Encoding: quoted-printable =0AHi all=0ACan someone tell me how to get the only the QM geometry directl= y from the chk or output file in the case of a ONIOM(QM:MM) calculation wit= h Gaussian.=0AIs the distance QM-Link.Atom =3D QM-MM*cut factor? And is thi= s distance updated during optimization or is kept frozen at the initial val= ue?=0AThank you=0A --0-435519340-1162321753=:89710 Content-Type: text/html; charset=ascii Content-Transfer-Encoding: quoted-printable

Hi all
Can= someone tell me how to get the only the QM geometry directly from the chk = or output file in the case of a ONIOM(QM:MM) calculation with Gaussian.
= Is the distance QM-Link.Atom =3D QM-MM*cut factor? And is this distance upd= ated during optimization or is kept frozen at the initial value?
Thank y= ou
--0-435519340-1162321753=:89710-- From owner-chemistry@ccl.net Tue Oct 31 16:53:01 2006 From: "Dr. Daniel Glossman-Mitnik dglossman-.-gmail.com" To: CCL Subject: CCL:G: UV Spectra Calculation using Gaussian03 Message-Id: <-32915-061031164942-22661-FghTnz87uRThZEpb/aHNEA]_[server.ccl.net> X-Original-From: "Dr. Daniel Glossman-Mitnik" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 31 Oct 2006 13:47:04 -0700 MIME-Version: 1.0 Sent to CCL by: "Dr. Daniel Glossman-Mitnik" [dglossman=gmail.com] Hi: You can use SWizard http://www.sg-chem.net/swizard/ It´s free and is superb for this task. Best regards, Daniel *********************************************************************** Dr. Daniel Glossman-Mitnik Grupo NANOCOSMO - CIMAV Química Computacional de Moléculas y Nanomateriales Miguel de Cervantes 120 - Comp. Ind. Chihuahua Chihuahua, Chih. 31109 - MEXICO Tel.: (52) 614 4391151 FAX: (52) 614 4394852 Part.: (52) 614 4987113 Cel.: (52) 614 1635322 E-mail: daniel.glossman%x%cimav.edu.mx dglossman%x%prodigy.net.mx *********************************************************************** -----Mensaje original----- De: owner-chemistry%x%ccl.net [mailto:owner-chemistry%x%ccl.net] Enviado el: Martes, 31 de Octubre de 2006 12:30 p.m. Para: Glossman-Mitnik, Daniel Asunto: CCL:G: UV Spectra Calculation using Gaussian03 Sent to CCL by: "Shobe, David" [David.Shobe-x-sud-chemie.com] Unfortunately, none of the methods in Gaussian will give you an actual spectrum (i.e. a continuous graph of absorbance v. wavelength). All you will get are energy levels and transition moments. To the list: is there a program that will calculate actual spectra? Nothing was available when I last asked (about five years ago) but maybe that's changed. --David Shobe -----Original Message----- > From: owner-chemistry!A!ccl.net [mailto:owner-chemistry!A!ccl.net] Sent: Tuesday, October 31, 2006 2:22 AM To: Shobe, David Subject: CCL:G: UV Spectra Calculation using Gaussian03 Sent to CCL by: "Young Leh" [youngleh_+_gmail.com] I am planing to calculate UV spectra using Gaussian03. I found "TD" is keyword to go > from the manual but it does not state clearly how to use it. B3LYP/6-31G* TD UV Spectra molecular specification Can I extract the info Absorbance vs. Lamda and compare with exeprimental spectra? Thankshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chem istry/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.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 Tue Oct 31 17:27:01 2006 From: "Marius Retegan marius.retegan .. yahoo.com" To: CCL Subject: CCL:G: exact qm geometry in oniom calculations (for gaussian) Message-Id: <-32916-061031170158-3421-/EIvUGeVrQG+EEit3bhwEQ[A]server.ccl.net> X-Original-From: Marius Retegan Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ascii Date: Tue, 31 Oct 2006 14:01:54 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Marius Retegan [marius.retegan(_)yahoo.com] Hi all Sorry for the previous message. The question was: Can someone tell me how to get the only the QM geometry directly from the chk or output file in the case of a ONIOM(QM:MM) calculation with Gaussian. Is the distance QM-Link.Atom = QM-MM*cut factor? And is this distance updated during optimization or is kept frozen at the initial value? Thank you From owner-chemistry@ccl.net Tue Oct 31 21:13:00 2006 From: "polosan silviu spol68-,-yahoo.com" To: CCL Subject: CCL:G: UV Spectra Calculation using Gaussian03 Message-Id: <-32917-061031210039-3925-INQ7zZNhrbIAsRuWdxZAvA||server.ccl.net> X-Original-From: polosan silviu Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-35291586-1162346432=:51277" Date: Tue, 31 Oct 2006 18:00:32 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: polosan silviu [spol68#%#yahoo.com] --0-35291586-1162346432=:51277 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Yes, it is. ADF can do spectra with small corrections of halfwidth. "Shobe, David David.Shobe()sud-chemie.com" wrote: Sent to CCL by: "Shobe, David" [David.Shobe-x-sud-chemie.com] Unfortunately, none of the methods in Gaussian will give you an actual spectrum (i.e. a continuous graph of absorbance v. wavelength). All you will get are energy levels and transition moments. To the list: is there a program that will calculate actual spectra? Nothing was available when I last asked (about five years ago) but maybe that's changed. --David Shobe -----Original Message----- > From: owner-chemistry!A!ccl.net [mailto:owner-chemistry!A!ccl.net] Sent: Tuesday, October 31, 2006 2:22 AM To: Shobe, David Subject: CCL:G: UV Spectra Calculation using Gaussian03 Sent to CCL by: "Young Leh" [youngleh_+_gmail.com] I am planing to calculate UV spectra using Gaussian03. I found "TD" is keyword to go > from the manual but it does not state clearly how to use it. B3LYP/6-31G* TD UV Spectra molecular specification Can I extract the info Absorbance vs. Lamda and compare with exeprimental spectra? Thankshttp://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.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtDr. Silviu POLOSAN Faculty of Engineering, Kyoto Sangyo University, Kyoto 603-8555, Japan e-mails: polosan~~cc.kyoto-su.ac.jp; silv~~infim.ro --------------------------------- Low, Low, Low Rates! Check out Yahoo! Messenger's cheap PC-to-Phone call rates. --0-35291586-1162346432=:51277 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Yes, it is.
ADF can do spectra with small corrections of halfwidth.

"Shobe, David David.Shobe()sud-chemie.com" <owner-chemistry~~ccl.net> wrote:
Sent to CCL by: "Shobe, David" [David.Shobe-x-sud-chemie.com]

Unfortunately, none of the methods in Gaussian will give you an actual
spectrum (i.e. a continuous graph of absorbance v. wavelength). All you
will get are energy levels and transition moments.

To the list: is there a program that will calculate actual spectra?
Nothing was available when I last asked (about five years ago) but maybe
that's changed.

--David Shobe


-----Original Message-----
> From: owner-chemistry!A!ccl.net [mailto:owner-chemistry!A!ccl.net]
Sent: Tuesday, October 31, 2006 2:22 AM
To: Shobe, David
Subject: CCL:G: UV Spectra Calculation using Gaussian03

Sent to CCL by: "Young Leh" [youngleh_+_gmail.com] I am planing to
calculate UV spectra using Gaussian03. I found "TD" is keyword to go
> from the manual but it does not state clearly how to use it.

B3LYP/6-31G* TD

UV Spectra

molecular specification


Can I extract the info Absorbance vs. Lamda and compare with
exeprimental spectra?

Thankshttp://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.


http://www.ccl.net/cgi-bin/ccl/send_ccl_message
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Dr. Silviu POLOSAN
Faculty of Engineering, Kyoto Sangyo University, Kyoto 603-8555, Japan
e-mails: polosan~~cc.kyoto-su.ac.jp;
silv~~infim.ro

Low, Low, Low Rates! Check out Yahoo! Messenger's cheap PC-to-Phone call rates. --0-35291586-1162346432=:51277-- From owner-chemistry@ccl.net Tue Oct 31 22:08:01 2006 From: "Dr. N. SUKUMAR nagams*rpi.edu" To: CCL Subject: CCL:G: UV Spectra Calculation using Gaussian03 Message-Id: <-32918-061031172843-19768-AMS5a6kK7uUuNzORFk6YZA%%server.ccl.net> X-Original-From: "Dr. N. SUKUMAR" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Tue, 31 Oct 2006 16:22:02 -0500 MIME-Version: 1.0 Sent to CCL by: "Dr. N. SUKUMAR" [nagams-#-rpi.edu] Lots of programs do this: GaussSum http://gausssum.sourceforge.net/SWizard http://www.sg-chem.net/swizard/WebMO http://www.webmo.net/features.html Dr. N. Sukumar Center for Biotechnology and Interdisciplinary Studies Rensselaer Polytechnic Institute ==============Original message text=============== On Tue, 31 Oct 2006 13:49:57 EST "Shobe, David David.Shobe()sud-chemie.com" wrote: Sent to CCL by: "Shobe, David" [David.Shobe-x-sud-chemie.com] Unfortunately, none of the methods in Gaussian will give you an actual spectrum (i.e. a continuous graph of absorbance v. wavelength). All you will get are energy levels and transition moments. To the list: is there a program that will calculate actual spectra? Nothing was available when I last asked (about five years ago) but maybe that's changed. --David Shobe -----Original Message----- > From: owner-chemistry!A!ccl.net [mailto:owner-chemistry!A!ccl.net] Sent: Tuesday, October 31, 2006 2:22 AM To: Shobe, David Subject: CCL:G: UV Spectra Calculation using Gaussian03 Sent to CCL by: "Young Leh" [youngleh_+_gmail.com] I am planing to calculate UV spectra using Gaussian03. I found "TD" is keyword to go > from the manual but it does not state clearly how to use it. B3LYP/6-31G* TD UV Spectra molecular specification Can I extract the info Absorbance vs. Lamda and compare with exeprimental spectra? Thankshttp://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.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt===========End of original message text===========