From owner-chemistry@ccl.net Thu May 17 04:15:00 2012 From: "psavita savita.pundlik|,|crl-global.com" To: CCL Subject: CCL: NwChem input LANL2DZ basis set Message-Id: <-46917-120517011237-2191-JFyKs65igYhOLBw3p6ydlQ!A!server.ccl.net> X-Original-From: psavita Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Date: Thu, 17 May 2012 10:42:25 +0530 MIME-Version: 1.0 Sent to CCL by: psavita [savita.pundlik[-]crl-global.com] Hello,

For Au, the basis set must include effective co= re potential (ECP), LANL2DZ does contain this.
But you must also specify= the following in addition to what you did,

ecp
  Au library LANL2D= Z
end

I am sure you have checked that the path for l= ibrary is well set.

Good luck,

= Savita Pundlik
Computational Materials Research & Innovation Group
Computational Research Laboratories Ltd.,
Taco House, Damle Path, Off Law College Road=
Pune - 411004, India.




---= --owner-chemistry+savita.pundlik=3D=3Dcrl-global.com : ccl.net wrote: -----
To: "Pundlik, Savita Sunil = " <savita.pundlik : crl-global.com>
From: "Ramacha= ndran Chelat rcchelat]~[gmail.com"
Sent by: owner-chemistry+savita.pundlik=3D=3Dcrl= -global.com : ccl.net
Date: 05/16/2012 10:19PM
Subject: CCL: NwChem= input LANL2DZ basis set

Sent to CCL by: "Ramachandran  Chelat" [rcchelat-x-g= mail.com]
Hi Friends,
Can anyone tell me how to specify the LANL2DZ b= asis for Au in NWchem input?

In my input file I gave as follows
<= br>basis
  Au library LANL2DZ
  C library 6-31G*<= br>end

dft
  xc b3lyp
  mult 1
end
<= br>task dft optimize

and I  got the error message:


<= br>------------------------------------------------------------------------=
 bas=5Ftag=5Flib: failed opening basis file       &= nbsp;0
 -----------------------------------------------------------= -------------
 input error at line   13: at end of line lookin= g for character string
   Au library LANL2DZ
 --------= ----------------------------------------------------------------
 &= nbsp;current input line :
    13:   Au library LANL= 2DZ
 --------------------------------------------------------------= ----------
 -------------------------------------------------------= -----------------
 There is an error in the specified basis set
=
what change I have to make?

Thanks in advance,
Rama


-=3D This is automatically added to each message by the mailing scrip= t =3D-
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 al= so
E-mail t= o subscribers: CHEMISTRY : ccl.net or use:
      http://www.ccl.= net/cgi-bin/ccl/send=5Fccl=5Fmessage

E-mail to administrators: <= a class=3D"moz-txt-link-abbreviated" href=3D"mailto:CHEMISTRY-REQUEST : ccl.n= et">CHEMISTRY-REQUEST : ccl.net or use
      http://www.ccl.n= et/cgi-bin/ccl/send=5Fccl=5Fmessage
&= nbsp;     http://www.ccl.net/chemistry/sub=5Funsub.shtml

Before p= osting, check wait time at: http://www.ccl.n= et

Job: http://www.ccl.net/j= obs 
Conferences: http://server.ccl.net/chemistry/announcements/con= ferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtm= l
&nbs= p;     http://ww= w.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instruct= ions/


= From owner-chemistry@ccl.net Thu May 17 05:55:00 2012 From: "Emmanuel Aubert emmanuel.aubert+*+crm2.uhp-nancy.fr" To: CCL Subject: CCL:G: Symmetry of NMR data Message-Id: <-46918-120517055347-20279-I6aHNZ6lIH93sGcOo4F+Dw|,|server.ccl.net> X-Original-From: Emmanuel Aubert Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 17 May 2012 11:53:38 +0200 MIME-Version: 1.0 Sent to CCL by: Emmanuel Aubert [emmanuel.aubert * crm2.uhp-nancy.fr] Dear Jürgen, thank you for the advice; Indeed the HF calculation leads to equivalent chemical shifts for symmetry equivalent nuclei. Using a finer grid (with int=ultrafine for example) and using iop(10/60) to enforce the use of the same grid for the CPHF calc also lead now to equivalent chemical shifts with DFT calculations. Thank you again, Regards, Emmanuel Le 14/05/2012 00:10, Jürgen Gräfenstein jurgen]|[chem.gu.se a écrit : > Sent to CCL by: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= [jurgen^-^chem.gu.se] > Dear Emmanuel, > > A possible cause are the numerical integrations used in DFT calculations. The grids for the angular integrations are all oriented in the same way, and thus, the grids around different symmetry-equivalent atoms are not symmetry-equivalent to each other. > > As a test, could you redo one of your calculations with HF instead of B3LYP? HF gives no reliable results for NMR properties but is not dependent on integration grids. > > If this HF calculation gives equal shieldings for all symmetry-equivalent nuclei, it is verified that the problem is indeed with the integration grids. In this case, you can try to redo the NMR calculation with B3LYP and a finer integration grid (IOp(10/60)). > > If this HF calculation gives different shieldings for the symmetry-equivalent nuclei, the problem must be somewhere else. > > Good luck, > Jürgen > > On 13 May, 2012, at 20:39 , Emmanuel Aubert emmanuel.aubert(-)crm2.uhp-nancy.fr wrote: > >> Sent to CCL by: Emmanuel Aubert [emmanuel.aubert:+:crm2.uhp-nancy.fr] >> Dear Members, >> >> after a geometry optimization and a frequency check I found my molecule of interest having D3 symmetry >> Then I performed a NMR calculation (GIAO, B3LYP/6-311+G(2d,p)) using this geometry as input. >> But now my problem is that the chemical shifts of geometrical equivalent atoms are is some cases significantly different; for example, six hydrogen atoms that should be equivalent in D3 have deltas ranging from 4.73 to 4.55ppm. >> The soft used is Gaussian09 rev.C01; in the log file the D3 symmetry is detected, and atomic charges obey D3 symmetry. >> >> I conclude that the symmetry is not used in the NMR calculation (but why ?) >> >> Any comments / suggestions will be appreciated. >> Regards, >> Emmanuel> > > -- *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* AUBERT Emmanuel Maître de Conférences %a% CRM2, CNRS UMR 7036 Laboratoire de Cristallographie, Résonance Magnétique et Modélisation Nancy-Université Faculté des Sciences et Technologies BP 70239 - 54506 Vandoeuvre lès Nancy Cedex, France Tél. (33) 3 83 68 48 81 Fax (33) 3 83 68 43 00 http://www.crm2.uhp-nancy.fr/ http://www.crm2.uhp-nancy.fr/crm2/fr/labo/pages_perso/Aubert/Aubert.html *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* From owner-chemistry@ccl.net Thu May 17 08:02:01 2012 From: "Elham Abdolhamidi flight.66.ab::gmail.com" To: CCL Subject: CCL:G: gaussview Message-Id: <-46919-120517075717-17747-1qTjoH9HG1/tn6GoA4Ur7Q]=[server.ccl.net> X-Original-From: "Elham Abdolhamidi" Date: Thu, 17 May 2012 07:57:14 -0400 Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab[]gmail.com] Dear members; I'm working on conjugated polymers and I have two questions: first about HOMO and LUMO of polymers. I wanted to know if the HOMO and LUMO of a polymer equals the HOMO and LUMO of it's tetramer.Do they differ significantly? and the second:Does Gaussian do well in calculating HOMO and LUMO of polymers or you know any better software? I will be so thankful if you help me find the answers. From owner-chemistry@ccl.net Thu May 17 08:36:00 2012 From: "Lu Wu wlu3|*|uky.edu" To: CCL Subject: CCL:G: about the FCHT calculation in Gaussian 09 Message-Id: <-46920-120516160633-27584-kiEfkebHFd61QOx/G0NPzQ:server.ccl.net> X-Original-From: "Lu Wu" Date: Wed, 16 May 2012 16:06:30 -0400 Sent to CCL by: "Lu Wu" [wlu3++uky.edu] Hi- I recently tried to do some simulations of electronic transitions in Gaussian 09 package. For the FC method, it was running OK, but when I tried FCHT method, it always give error message, the output file gives strange error message the second checkpoint file does not exit, but I am quite sure the checkpoint file is there. Below is how the output look like, could anyone tell me how to solve this problem? Or give me some hits how to run the simulation with FCHT mothod? Thank you. Lu ********************************************************************** Generation of the Franck-Condon spectrum ********************************************************************** Approx. of the electronic transition dipole moment: FCHT Type of transition requested: ONE-PHOTON ABSORPTION Data for initial state taken from current calculation. Passed-in normal modes used. Data for final state taken from checkpoint file "sion.chk" Normal modes recovered from file. FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)=-40770 Len= 0 IPos= 0 Q= 47545660092768 From owner-chemistry@ccl.net Thu May 17 09:11:00 2012 From: "BONOIT BONOIT bonoit_10*yahoo.fr" To: CCL Subject: CCL:G: Gaussian Message-Id: <-46921-120517090121-8750-+WuMetM5vo1ev41fxcB33A:server.ccl.net> X-Original-From: "BONOIT BONOIT" Date: Thu, 17 May 2012 09:01:17 -0400 Sent to CCL by: "BONOIT BONOIT" [bonoit_10 _ yahoo.fr] Dear CCLers, What is the range of temperature limit for the thermochemistry calculations in Gaussian package? Thank you in advance Regards Bonoit From owner-chemistry@ccl.net Thu May 17 09:46:01 2012 From: "Sotirios Baskoutas bask ~ upatras.gr" To: CCL Subject: CCL: CALL FOR PAPERS_JOURNAL OF ADVANCED PHYSICS Message-Id: <-46922-120517094018-8364-XJqhZl2QNAfWPRksmtnE9g() server.ccl.net> X-Original-From: "Sotirios Baskoutas" Date: Thu, 17 May 2012 09:40:15 -0400 Sent to CCL by: "Sotirios Baskoutas" [bask=upatras.gr] Dear Colleagues I would like to invite you to submit an article for the upcoming journal "Journal of Advanced Physics". The deadline for the first issue is 30/5/2012. Authors will receive the following benefits: No page charges Fast reviews Rapid times to publication Free color where justified Distinguished editorial board Manuscripts must be prepared according to Journal's guidelines, available at http://www.aspbs.com/jap/ Submit your manuscript directly to Editor-in-Chief Dr. S. Baskoutas (editorjap#%#upatras.gr) ------------------------------------------ Dr. Sotirios Baskoutas Department of Materials Science University of Patras 26504 Patras, Greece Editor-in-Chief: Journal of Advanced Physics http://www.aspbs.com/jap/ Email: editorjap#%#upatras.gr Tel.: 0030 2610 96 93 49 From owner-chemistry@ccl.net Thu May 17 10:21:00 2012 From: "Geoffrey Hutchison geoffh[*]pitt.edu" To: CCL Subject: CCL:G: gaussview Message-Id: <-46923-120517095907-30275-71PbPOnRvbArXKVTXhle1w++server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=utf-8 Date: Thu, 17 May 2012 09:59:04 -0400 MIME-version: 1.0 (Apple Message framework v1278) Sent to CCL by: Geoffrey Hutchison [geoffh{}pitt.edu] > I wanted to know if the HOMO and LUMO of a polymer equals the HOMO and LUMO of it's tetramer.Do they differ significantly? Conjugated polymers are like the particle in the box, so as the length of the box (i.e., number of repeats) increases, the HOMO and LUMO will change. Some saturation is found both experimentally (due to defects and conformational changes) and theoretically -- in both cases usually ~10-12 monomers. The second part of your question is how much they differ. Usually if "N" is the number of repeat units, then HOMO and LUMO (and HOMO-LUMO gap) are proportional to 1/N. We're currently finishing up a paper on what factors influence the slope of that line, but I can say that there's usually a sizable difference between a tetramer and a full polymer. There are dozens of papers, but I'll recommend mine ;-) "Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations" Phys. Rev. B (2003) 68, 035204. http://dx.doi.org/10.1103/PhysRevB.68.035204 > and the second:Does Gaussian do well in calculating HOMO and LUMO of polymers or you know any better software? You're asking the wrong question. You want to know what *methods* can be used to calculate these things. It depends on what you want. If you just want to look at shapes, almost any method will do (Huckel or Extended Huckel are usually qualitatively correct, semiempirical, HF, DFT, etc.) If you want quantitative predictions of ionization potentials or electron affinities, I suggest you do some reading to find a DFT functional which might give you good accuracy on your systems. But it's not the software that counts, it's the method you use. Dozens of DFT packages can do B3LYP, for example. Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geoffh##pitt.edu web: http://hutchison.chem.pitt.edu/