From owner-chemistry@ccl.net Tue Sep 27 11:16:00 2011 From: "Hyunbok Lee mutebeat(-)gmail.com" To: CCL Subject: CCL:G: imaginary frequency of anion molecule Message-Id: <-45532-110927111347-4399-hARNRsDRpKPnAIKV1zumsg#server.ccl.net> X-Original-From: "Hyunbok Lee" Date: Tue, 27 Sep 2011 11:13:43 -0400 Sent to CCL by: "Hyunbok Lee" [mutebeat^^^gmail.com] Hello all, I'm trying to optimize the anion geometry of a molecule with Gaussian 09W. However, the output has one imaginary frequency. I'd like to make the optimized geometry has no imaginary frequency, because imaginary freqency emerges when the geometry is located at no energetic minima. I successfully optimized the geometry with no imaginary frequency at HF/6-31G(d) level, but failed at B3LYP/6-31G(d) level. How can I get this? Any comments will be helpful. Thanks in advance. Hyunbok Lee From owner-chemistry@ccl.net Tue Sep 27 12:45:00 2011 From: "Arne Dieckmann adieckma%x%googlemail.com" To: CCL Subject: CCL:G: imaginary frequency of anion molecule Message-Id: <-45533-110927124352-13426-6FSp5qT5fshJ0OD9khptIQ|server.ccl.net> X-Original-From: Arne Dieckmann Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Tue, 27 Sep 2011 09:43:37 -0700 Mime-Version: 1.0 (Apple Message framework v1244.3) Sent to CCL by: Arne Dieckmann [adieckma-,-googlemail.com] Hi Hyunbok, could you provide some information about the character of your anion (on which atom is the charge most probably located?) and the wavenumber of your imaginary frequency? Anyway, for anions you should include diffuse functions in your basis set. Cheers, Arne On Sep 27, 2011, at 8:13 AM, Hyunbok Lee mutebeat(-)gmail.com wrote: > > Sent to CCL by: "Hyunbok Lee" [mutebeat^^^gmail.com] > Hello all, > > I'm trying to optimize the anion geometry of a molecule with Gaussian 09W. > However, the output has one imaginary frequency. > I'd like to make the optimized geometry has no imaginary frequency, > because imaginary freqency emerges when the geometry is located at no energetic minima. > I successfully optimized the geometry with no imaginary frequency at HF/6-31G(d) level, but failed at B3LYP/6-31G(d) level. > How can I get this? > Any comments will be helpful. > > Thanks in advance. > > Hyunbok Lee> > From owner-chemistry@ccl.net Tue Sep 27 14:31:00 2011 From: "Close, David M. CLOSED~!~mail.etsu.edu" To: CCL Subject: CCL:G: imaginary frequency of anion molecule Message-Id: <-45534-110927142826-19720-qA9v7MuNM4xnCzcTXoRekQ(-)server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 27 Sep 2011 18:28:09 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED . mail.etsu.edu] Hyunbok: More information is needed to provide any help. How big is the vibration associated with this imaginary frequency? If this is a small number, than in some cases it can be ignored. If this is not the case, then perhaps the program has converged to a transition state. If so, you should animate the vibration with a graphics program, and see what part of the molecule this frequency is associated with. Then you have to displace the molecule along this reaction coordinate, to get the optimization of the saddle point. Regards, Dave Close. -----Original Message----- > From: owner-chemistry+closed==etsu.edu-$-ccl.net [mailto:owner-chemistry+closed==etsu.edu-$-ccl.net] On Behalf Of Hyunbok Lee mutebeat(-)gmail.com Sent: Tuesday, September 27, 2011 11:14 AM To: Close, David M. Subject: CCL:G: imaginary frequency of anion molecule Sent to CCL by: "Hyunbok Lee" [mutebeat^^^gmail.com] Hello all, I'm trying to optimize the anion geometry of a molecule with Gaussian 09W. However, the output has one imaginary frequency. I'd like to make the optimized geometry has no imaginary frequency, because imaginary freqency emerges when the geometry is located at no energetic minima. I successfully optimized the geometry with no imaginary frequency at HF/6-31G(d) level, but failed at B3LYP/6-31G(d) level. How can I get this? Any comments will be helpful. Thanks in advance. Hyunbok Leehttp://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 Sep 27 16:02:01 2011 From: "Marcel Swart marcel.swart]![icrea.cat" To: CCL Subject: CCL: DFT2011: Popularity poll density functionals 2011 Message-Id: <-45535-110927155915-32202-Sn+hYpE3sXTOKeEMHncZvg],[server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_3B887620-2C55-47E3-8848-4E90C7CFD581" Date: Tue, 27 Sep 2011 21:59:01 +0200 Mime-Version: 1.0 (Apple Message framework v1244.3) Sent to CCL by: Marcel Swart [marcel.swart:icrea.cat] --Apple-Mail=_3B887620-2C55-47E3-8848-4E90C7CFD581 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Please note: the online popularity poll for density functionals = (DFT2011) is open just a few more days!!! This popularity poll is based on an idea by Miquel Duran after a seminar = given by Matthias Bickelhaupt (see = http://www.marcelswart.eu/dft-poll/newsitem.pdf). By choice only 20 = density functionals are given in the Primera Divisi=F3, 10 in the Segona = Divisi=F3 with 20 reserve places available (in Segona Divisi=F3) for = additional suggestions (mail these to marcel.swart (at) udg.edu). The = functionals are ordered alphabetically (except for the reserve places = that are ordered chronologically).Please indicate for both the Primera = Divisi=F3 and the Segona Divisi=F3 what you think of current density = functionals.=20 The poll will be open until Oct. 1 2011, after which the ranking of = density functionals for the year 2011 will be made. http://bit.ly/qYhAZ5 Marcel Swart Matthias Bickelhaupt Miquel Duran =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart%a%icrea.cat marcel.swart%a%udg.edu web http://www.marcelswart.eu =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail=_3B887620-2C55-47E3-8848-4E90C7CFD581 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 http://www.marcel= swart.eu/dft-poll/newsitem.pdf). By choice only 20 density = functionals are given in the Primera Divisi=F3, 10 in the Segona Divisi=F3= with 20 reserve places available (in Segona Divisi=F3) for additional = suggestions (mail these to marcel.swart (at) udg.edu). The functionals are ordered = alphabetically (except for the reserve places that are ordered = chronologically).Please indicate for both the Primera Divisi=F3 and the = Segona Divisi=F3 what you think of current density = functionals. 

The poll will be open until Oct. 1 2011, after = which the ranking of density functionals for the year 2011 will be = made.


Marcel = Swart
Matthias Bickelhaupt
Miquel Duran

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Institut de Qu=EDmica = Computacional
Universitat de Girona

Facultat de Ci=E8ncies
Campus = Montilivi
17071 Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart%a%udg.edu




= --Apple-Mail=_3B887620-2C55-47E3-8848-4E90C7CFD581-- From owner-chemistry@ccl.net Tue Sep 27 17:20:01 2011 From: "Oellien, F \(Frank\) frank.oellien---msd.de" To: CCL Subject: CCL: GCC 2011 Scientific Programme and Registration Message-Id: <-45536-110927155609-29315-sfdnNtxHobyD4rTIjrVxvw^server.ccl.net> X-Original-From: "Oellien, F \(Frank\)" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 27 Sep 2011 21:55:59 +0200 MIME-Version: 1.0 Sent to CCL by: "Oellien, F \(Frank\)" [frank.oellien---msd.de] Dear Colleague, Please find attached the the link to the scientific programme of the 7. German Conference on Chemoinformatics (GCC2011, http://www.gdch.de/gcc2011, http://tinyurl.com/5smnjbr (PDF)). In addition to the scientific programme we will have 3 pre-conference workshops by CCG, Tripos and Xemistry on Sunday afternoon and also 4 Free-Software tutorials as well. I also want to mention that starting with the GCC2011 we have changed our registration fee rules. If you are a member of a EuCheMS member society (e.g. Royal Society of Chemistry, Swiss Chemical Society, Bunsen society etc.) you can register taking into account the member registration fee! With the GCC2011 we also celebrate the 25th anniversary of the CIC workshop. Therefore we will have some special highlights in the programme and also two social events. Johann Gasteiger will give a talk about "25 Years of CIC - Achievements and Future Goals" on Sunday evening and Herbert Köppen, former Head of Computational Chemistry at Boehringer Ingelheim, will give a review about "Computational Chemistry in Pharmaceutical Research - where do we stand after 25 years?". The conference opening will take place in the famous ore mine Rammelsberg. Finally we will close the conference with a conference dinner on Tuesday evening and a special guest from MIT. See you in Goslar. Frank Oellien GDCh CIC Chair Mit freundlichen Grüßen / With kind regards Dr. Frank Oellien BioChemInformatics Scientist Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: frank.oellien{=}msd.de Phone: +49 (6130) 948 365 Fax: +49 (6130) 948 517 Home http://www.msd-animal-health.de Hinweis: Diese Email wird von einem Unternehmen der deutschen MSD-Gruppe versandt. Hierzu gehören folgende Vertriebsunternehmen: Humanarzneimittel: MSD Sharp & Dohme GmbH, Lindenplatz 1, 85540 Haar; HR München B 64194 Geschäftsführer: Hanspeter Quodt (Vors.), Dr. Claus Dollinger, Dr. Thomas Lang, Dr. Veit Stoll Aufsichtsratsvorsitzender: Dr. Diethard Solderer Tierarzneimittel: Intervet Deutschland GmbH, Feldstr. 1a, 85716 Unterschleißheim; HR München B 138151 Geschäftsführer: Dr. Daniel Sicher Weitere Unternehmen der deutschen MSD-Gruppe siehe http://info.msd.de/pflichtangaben From owner-chemistry@ccl.net Tue Sep 27 23:38:01 2011 From: "Eli Lam elizabeth.shlam . gmail.com" To: CCL Subject: CCL: Stuttgart Pseudopotentials in GAMESS Message-Id: <-45537-110927233707-17233-WCoZlSTutogKldQ9mJKrVA_+_server.ccl.net> X-Original-From: "Eli Lam" Date: Tue, 27 Sep 2011 23:37:04 -0400 Sent to CCL by: "Eli Lam" [elizabeth.shlam-$-gmail.com] Hi all, I've been facing the Stuttgart Pseudopotential problems in GAMESS and have looked into the archive dated 3 Oct, 1995 "CCL:G:Stuttgart Pseudopotentials, summary". I'm not quite understand and would like to ask for advice. I'm trying to use the Stuttgart ECP for Pt atom in GAMESS but it seems cannot recognize the h-ul potential. How may I modify the ECP so as to be readable by GAMESS? Here's the input from EMSL basis set library for Pt ECP: PT-ECP GEN 60 5 1 ----- h-ul potential ----- 0.00000000 2 1.00000000 2 ----- s-ul potential ----- 429.64608700 2 14.60450000 73.15688400 2 7.21828700 4 ----- p-ul potential ----- 88.02291700 2 11.57716200 175.99819600 2 10.88384300 13.68227400 2 6.42440300 27.41465100 2 5.22419800 4 ----- d-ul potential ----- 43.55785200 2 7.69961000 65.36910800 2 7.55080800 7.01859600 2 3.96116400 11.39173300 2 3.87277700 2 ----- f-ul potential ----- 10.71022000 2 3.37986900 14.27812500 2 3.32625500 2 ----- g-ul potential ----- -11.65174900 2 5.45202000 -14.37552500 2 5.41258500 Thank you! Yours sincerely, Eli