From owner-chemistry@ccl.net Thu Apr 24 00:26:00 2008 From: "Mingliang Wang ml_wangusa+/-yahoo.com" To: CCL Subject: CCL:G: G03 SCRF CPCM question Message-Id: <-36827-080423225332-25760-kdWw+u8xlPskR7i+9T8E0g%%server.ccl.net> X-Original-From: "Mingliang Wang" Date: Wed, 23 Apr 2008 22:53:28 -0400 Sent to CCL by: "Mingliang Wang" [ml_wangusa===yahoo.com] Hi Colleagues, When I run G03 to calculate the UV spectrum in ethanol for a molecule. The energy becomes NaN, but it works in water and methanol as well as other solvents. I wonder anybody had same experience and how to solve this problem? Best regards! Ming input file: %mem=950MB %chk=ethanol.chk #p td=(singlets,nstates=8,root=1) b3lyp/genecp scrf=(cpcm,solvent=ethanol) iop(5/13=1) Title Card Required 2 1 C 0.87772100 -1.75854300 -2.01366600 O -8.21805900 -0.11567200 -3.20338600 ........ O -10.17725300 0.00447100 -2.24283700 C N H Cl O 0 6-31G(d) **** Ru 0 lanl2dz **** Ru 0 lanl2dz output file: (Enter C:\G03W\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 683469 words used for storage of precomputed grid. IEnd= 3030416 IEndB= 3030416 NGot= 124518400 MDV= 122219495 LenX= 122219495 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Petite list used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 7 NFxU= 7. Defaulting to unpruned grid for atomic number 44. Warning! D( 11, 12)=0.22517998D+16 is big! D( 11, 11)=0.24319114D+02 D( 12, 12)=0.24319114D+02 Warning! D( 12, 11)=0.22517998D+16 is big! D( 12, 12)=0.24319114D+02 D( 11, 11)=0.24319114D+02 Warning! D( 13, 14)= Inf is big! D( 13, 13)=0.17213325D+02 D( 14, 14)=0.17213325D+02 Warning! D( 14, 13)= Inf is big! D( 14, 14)=0.17213325D+02 D( 13, 13)=0.17213325D+02 E= NaN DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= NaN IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 7.85D-04 BMatP= 7.85D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=1.36D-02 OVMax= 3.83D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.07D-04 CP: 1.00D+00 PrismC: NFx= 2048 NFxT= 7 NFxU= 7. E= NaN Delta-E= NaN Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= NaN IErMin= 1 ErrMin= 1.50D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 7.85D-04 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: 0.599D+00 0.401D+00 Coeff-En: NaN NaN Coeff: NaN NaN Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=1.95D-02 DE= NaN OVMax= 3.75D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 1.00D+00 4.51D-01 PrismC: NFx= 2048 NFxT= 7 NFxU= 7. E= NaN Delta-E= NaN Rises=F Damp=F DIIS: error= 6.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= NaN IErMin= 1 ErrMin= 1.50D-03 ErrMax= 6.88D-03 EMaxC= 1.00D-01 BMatC= 9.02D-03 BMatP= 7.85D-04 IDIUse=3 WtCom= 1.08D-01 WtEn= 8.92D-01 Coeff-Com: 0.203D+00 0.591D+00 0.206D+00 Coeff-En: NaN NaN NaN Coeff: NaN NaN NaN Gap= 0.119 Goal= None Shift= 0.000 RMSDP=4.76D-04 MaxDP=5.76D-02 DE= NaN OVMax= 9.27D-02 ... ... From owner-chemistry@ccl.net Thu Apr 24 06:49:00 2008 From: "Jerome Kieffer jerome.Kieffer-x-terre-adelie.org" To: CCL Subject: CCL:G: G03 SCRF CPCM question Message-Id: <-36828-080424021552-16675-ApsVT/Yx4yRHvzxDW26gpQ+/-server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-15 Date: Thu, 24 Apr 2008 08:16:31 +0200 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [jerome.Kieffer^^^terre-adelie.org] On Wed, 23 Apr 2008 22:53:28 -0400 "Mingliang Wang ml_wangusa+/-yahoo.com" wrote: > Defaulting to unpruned grid for atomic number 44. What is atom 44 ?=20 if it is an Hydrogen : try the keyword SphereOnH=20 SPHEREONACIDICH or=20 SPHEREONH 44 (check in G03's manual) Hope this helps. --=20 J=E9r=F4me KIEFFER : http://www.terre-adelie.org From owner-chemistry@ccl.net Thu Apr 24 07:23:00 2008 From: "Karl Kirschner (kkirschn) kkirschn _ hamilton.edu" To: CCL Subject: CCL:G: how to find binding energy in Gaussian output Message-Id: <-36829-080424071549-5326-EsrbTOuQoObhzitdoXSUTg[-]server.ccl.net> X-Original-From: "Karl Kirschner (kkirschn)" Content-disposition: inline Content-language: en Content-transfer-encoding: 7BIT Content-type: text/plain; charset=us-ascii Date: Thu, 24 Apr 2008 13:18:29 +0200 MIME-version: 1.0 Sent to CCL by: "Karl Kirschner (kkirschn)" [kkirschn a hamilton.edu] Hi, Last year we published an article teaching how to calculate interaction energies with respect to basis set superposition error and fragment relaxation. It was written to assist people who are new to these idea, so you may find it helpful. Bowen, J.P, Sorensen, J.B and Kirschner, K.N. Journal of Chemical Education, 84(7), 2007, 1225-1229. Cheers, Karl P.S. Since you are using the Gaussian program, note that its current release supports a keyword for counterpoise correction. ____________________________________ Karl N. Kirschner, Ph.D. Center for Molecular Design, Co-Director Hamilton College, Clinton NY 13323 ____________________________________ On Apr 21, 2008, at 8:22 PM, William F. Polik polik/./hope.edu wrote: Sent to CCL by: "William F. Polik" [polik::hope.edu] For accurate calculation of the binding energy, you will want to make a "counterpoise correction" (which accounts for basis set superposition error) and also account for different zero-point energy of the fragments and entire system. See http://qcl.theochem.tu-muenchen.de/qcl/help/counterpoise_e.html for an explanation. Will Polik At 11:24 AM 4/21/2008, you wrote: Sent to CCL by: Pascal Boulet [pascal.boulet#,#univ-provence.fr] Hello Ariza, Well, if I understand correctly your problem, you have to calculate the energy of each fragments separately and use the following equation : E(binding) = E (whole system) - [E(fragment 1)+E(fragment 2) + ... +E(fragment n)] Hope this helps, Pascal Ariza Ahmad nriza|-|hotmail.com wrote: Sent to CCL by: "Ariza Ahmad" [nriza#hotmail.com] Hello all, I have a problems with my Gaussian output I am really new to Gaussian. I have done a calculation in Gaussian Now I need to get the binding energy But I don't know how to get it. Can anyone teach me on that?> -- Dr. Pascal Boulet, Computational Chemist University of Provence Laboratoire Chimie Provence, UMR6264 Centre Saint-Jerome, case MADIREL F-13397 MARSEILLE Cedex 20, France Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11 courriel: pascal.boulet,,univ-provence.fr http://www.lc-provence.fr http://allos.up.univ-mrs.fr/boulet From owner-chemistry@ccl.net Thu Apr 24 14:10:00 2008 From: "Gonzalo Jimenez-Oses gjimenez[]unizar.es" To: CCL Subject: CCL: World record on CAS opt+freq Message-Id: <-36830-080424140822-25932-KMV7Y3dVije/ASMJ71SW0A/./server.ccl.net> X-Original-From: "Gonzalo Jimenez-Oses" Date: Thu, 24 Apr 2008 14:08:18 -0400 Sent to CCL by: "Gonzalo Jimenez-Oses" [gjimenez::unizar.es] Dear CCL'ers I have been dealing with some electronically complicated systems these days and I am trying to learn something about CAS and CASPT2 calculation. I've experiencied how problematic the selection of the active space can be. I have access to limited computational resources only and I wonder how further I should/could go to obtain reasonable results. So, my question is simple and maybe someone working on this field has a quick answer at hand: what is the most computationally expensive CAS(m,n) geometry optimization + frequency calculation in terms of atoms/basis set/active space that has been made so far ?. Or, in other words, what is the current upper limit of this kind of calculations? I presume that a CAS(12,12)/6-31G* geometry optimzation/characterization of a transition structure containing around 25 atoms is almost impossible to perform with less than fully-dedicated dozens of processors and RAM/disk gigabytes, isn't it? In addition, there is also the problem of selecting the appropiate active space with such big systems and so many complex orbitals that could be potentially important. Many thanks in advance and best regards, Gonzalo From owner-chemistry@ccl.net Thu Apr 24 14:45:00 2008 From: "John McKelvey jmmckel+/-gmail.com" To: CCL Subject: CCL:G: UV-Vis spectra prediction Message-Id: <-36831-080424103557-8634-eFlu6LBm7LPdrndBuUhQ5w ~ server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_464_25612588.1209047342357" Date: Thu, 24 Apr 2008 10:29:02 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel[a]gmail.com] ------=_Part_464_25612588.1209047342357 Content-Type: text/plain; charset=WINDOWS-1252 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Still another reference.. Pearl, G. M.; *Zerner*, M. C.; *Broo*, A.; *McKelvey*, J. A Method of Calculating Band Shape for Molecular Electronic Spectra; J Comput Chem 1998= , 19, 781=96791. *...* This paper aims at what one would get for a QM/MM approach without doing th= e MM... Cheers! John McKelvey On Wed, Apr 23, 2008 at 12:45 AM, Ross Walker ross*rosswalker.co.uk < owner-chemistry~!~ccl.net> wrote: > > Sent to CCL by: "Ross Walker" [ross!^!rosswalker.co.uk] > > Hi Nancy, > > You might also want to refer to the following publications which detail a > method for predicting UV vis absorption and emission spectra along with > line > shapes and widths using a combination of molecular dynamics and QM/MM > excitation calculations: > > Walker, R.C., Klug, D.A. et al., J. Phys. Chem. B., 2002, 106, p11658-116= 65 > > and > > Mercer, I.P, Gould, I.R., Klug, D.A., J. Phys. Chem. B., 1999, 103, > p7720-7727 > > All the best > Ross > > /\ > \/ > |\oss Walker > > | Assistant Research Professor | > | San Diego Supercomputer Center | > | Tel: +1 858 822 0854 | EMail:- ross||rosswalker.co.uk | > | http://www.rosswalker.co.uk | PGP Key available on request | > > Note: Electronic Mail is not secure, has no guarantee of delivery, may no= t > be read every day, and should not be used for urgent or sensitive issues. > > > -----Original Message----- > > From: owner-chemistry||ccl.net [mailto:owner-chemistry||ccl.net] > > Sent: Friday, April 18, 2008 05:41 > > To: Walker, Ross > > Subject: CCL:G: UV-Vis spectra prediction > > > > > > Sent to CCL by: "Nancy A Neale" [nealen:_:mail.nih.gov] > > Dear David Gallagher, > > > > I am interested in this subject area as well. Please, may I > > also have a copy of your presentation? > > > > Thank you, > > > > Nancy Neale > > email: nneale-.-mail.nih.gov > > > > > "Sue Lam chsue2004#yahoo.com" wrote: > > > > > > Sent to CCL by: Sue Lam [chsue2004|-|yahoo.com] > > > --0-2006443586-1208406809=3D:8689 > > > Content-Type: text/plain; charset=3Diso-8859-1 > > > Content-Transfer-Encoding: 8bit > > > > > > Dear David Gallagher, > > > > > > I am also interested in that topic. Could I have a copy > > of your powerpoint? > > > > > > Thanks, > > > Sue > > > > > > "David Gallagher gallagher.da{=3D}gmail.com" > > wrote: > > > Bonjour Jerome, > > > > > > The band-width is related to the gradient of the excited > > state at the transition, i.e. a high gradient allows access > > to more vibrational levels > from the ground state and hence, > > a higher band-width, conversely a low gradient gives a narrow > > peak. I have some Powerpoint slides on UV-spectra that I put > > together a few years ago explaining the concept . Please let > > me know if you want a copy of them. > > > > > > Regards, > > > David Gallagher > > > CACheResearch.com > > > > > > At 05:16 AM 4/16/2008, Jerome Kieffer > > Jerome.Kieffer{=3D}terre-adelie.org wrote: > > > Dear CCLers, > > > > > > I am trying to reproduce experimental UV-spectra of organic > > molecules : > > > > > > After the conversion wavelength (nm) -> energy (cm-1) of > > the experimental spectrum, I deconvoluted it by a sum of > > gaussian functions (using FitYK). It fits well. > > > > > > Transitions I obtained using TDDFT are pretty good compared > > with the center of the gaussian deconvolution, but the FWHM > > of the experimental spectrum's gaussian varies from 2000 to 8000 cm-1. > > > > > > So my question is: is it possible to calculate the > > broadening of an absorption band ? some software like > > gausssum suggest a FWMH of arround 3000cm-1 > > > Thank you for your help > > > > > > Regards > > > > > > --------------------------------- > > > Jrme Kieffer > > > http://www.terre-adelie.org > > > > > > > > > --------------------------------- > > > Be a better friend, newshound, and know-it-all with Yahoo! > > Mobile. Try it now. > > > --0-2006443586-1208406809=3D:8689 > > > Content-Type: text/html; charset=3Diso-8859-1 > > > Content-Transfer-Encoding: 8bit > > > > > >
Dear David Gallagher,
 
I > > am also interested in that topic. Could I have a copy of your > > powerpoint?
 
Thanks,
> >
Sue

"David Gallagher > > gallagher.da{=3D}gmail.com" > > <owner-chemistry,ccl.net> wrote:
> >
> MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Bonjour > > Jerome,

The band-width is related to the gradient of > > the excited state at the transition, i.e. a high gradient > > allows access to more vibrational levels > from the ground > > state and hence, a higher band-width, conversely a low > > gradient gives a narrow peak.  I have some Powerpoint > > slides on UV-spectra that I put together a few years ago > > explaining the concept . Please let me know if you want a > > copy of them.

Regards,
David > > Gallagher
CACheResearch.com

At 05:16 AM 4/16/2008, > > Jerome Kieffer Jerome.Kieffer{=3D}terre-adelie.org wrote:
> > >
Dear > > CCLers,

I am trying to reproduce experimental > > UV-spectra of organic molecules :

After the conversion > > wavelength (nm) ->  energy (cm-1)  of the > > experimental spectrum,  I deconvoluted it by a sum of > > gaussian functions (using FitYK). It fits > > well.

Transitions I obtained using TDDFT are pretty > > good compared with the center of the gaussian > > deconvolution,  but the FWHM of the experimental > > spectrum's gaussian varies from 2000 to 8000 cm-1.

So > > my question is: is it possible to calculate the broadening of > > an absorption band ? some software like gausssum suggest a > > FWMH of arround 3000cm-1   
Thank you for > > your help

Regards
Jrme Kieffer
> href=3D"http://www.terre-adelie.org/" > > eudora=3D"autourl">http://www.terre-adelie.org > >

> > > > > >

Be a better friend, newshound, and > > > know-it-all with Yahoo! Mobile. > href=3D"http://us.rd.yahoo.com/evt=3D51733/*http://mobile.yahoo.co > m/;_ylt=3DAhu06i62sR8HDtDypao8Wcj9tAcJ"> Try it no= w. > > > --0-2006443586-1208406809=3D:8689-- > > > > > > > > > > > > > > -=3D This is automatically added to each message by the mailing > > script =3D- > > To recover the email address of the author of the message, > > please change> Conferences: > > http://server.ccl.net/chemistry/announcements/conferences/ > > > > Search Messages: http://www.ccl.net/htdig (login: ccl, > > Password: search)> > > > > > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > ------=_Part_464_25612588.1209047342357 Content-Type: text/html; charset=WINDOWS-1252 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Still another reference..

Pearl, G. M.; Zerner, M. C.; Bro= o, A.; McKelvey, J. A Method of Calculating Band Shape for Molec= ular Electronic Spectra; J Comput Chem 1998, 19, 781=96791. ...

This paper aims at what one would get for a QM/MM approach without doin= g the MM...

Cheers!

John McKelvey

On Wed, Apr 23, 2008 at 12:45 AM, Ross Walker ross*rosswalker.co.uk <owner-chemistry~!~ccl.net= > wrote:

Sent to CCL by: "Ross Walker" [ross!^!rosswalker.co.uk]

Hi Nancy,

You might also want to refer to the following publications which detail a method for predicting UV vis absorption and emission spectra along with lin= e
shapes and widths using a combination of molecular dynamics and QM/MM
excitation calculations:

Walker, R.C., Klug, D.A. et al., J. Phys. Chem. B., 2002, 106, p11658-11665=

and

Mercer, I.P, Gould, I.R., Klug, D.A., J. Phys. Chem. B., 1999, 103,
p7720-7727

All the best
Ross

/\
\/
|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross||rosswalker.co.uk |
| http://www.ross= walker.co.uk | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not<= br> be read every day, and should not be used for urgent or sensitive issues.
> -----Original Message-----
> From: owner-chemistry||cc= l.net [mailto:owne= r-chemistry||ccl.net]<= br> > Sent: Friday, April 18, 2008 05:41
> To: Walker, Ross
> Subject: CCL:G: UV-Vis spectra prediction
>
>
> Sent to CCL by: "Nancy  A Neale" [nealen:_:mail.nih.gov]
> Dear David Gallagher,
>
> I am interested in this subject area as well.  Please, may I
> also have a copy of your presentation?
>
> Thank you,
>
> Nancy Neale
> email: nneale-.-mail= .nih.gov
>
> > "Sue Lam chsue2004#yahoo.com"  wrote:
> >
> > Sent to CCL by: Sue Lam [chsue2004|-|yahoo.com]
> > --0-2006443586-1208406809=3D:8689
> > Content-Type: text/plain; charset=3Diso-8859-1
> > Content-Transfer-Encoding: 8bit
> >
> > Dear David Gallagher,
> >
> >   I am also interested in that topic. Could I have a copy > of your powerpoint?
> >
> >   Thanks,
> >   Sue
> >
> > "David Gallagher gallagher.da{=3D}gmail.com"
> <owner-chemistry,ccl.n= et> wrote:
> >   Bonjour Jerome,
> >
> > The band-width is related to the gradient of the excited
> state at the transition, i.e. a high gradient allows access
> to more vibrational levels > from the ground state and hence,
> a higher band-width, conversely a low gradient gives a narrow
> peak.  I have some Powerpoint slides on UV-spectra that I put
> together a few years ago explaining the concept . Please let
> me know if you want a copy of them.
> >
> > Regards,
> > David Gallagher
> > CACheResearch.com
> >
> > At 05:16 AM 4/16/2008, Jerome Kieffer
> Jerome.Kieffer{=3D}terre-adelie.org wrote:
> >   Dear CCLers,
> >
> > I am trying to reproduce experimental UV-spectra of organic
> molecules :
> >
> > After the conversion wavelength (nm) ->  energy (cm-1) &n= bsp;of
> the experimental spectrum,  I deconvoluted it by a sum of
> gaussian functions (using FitYK). It fits well.
> >
> > Transitions I obtained using TDDFT are pretty good compared
> with the center of the gaussian deconvolution,  but the FWHM
> of the experimental spectrum's gaussian varies from 2000 to 8000 c= m-1.
> >
> > So my question is: is it possible to calculate the
> broadening of an absorption band ? some software like
> gausssum suggest a FWMH of arround 3000cm-1
> > Thank you for your help
> >
> > Regards
> >
> > ---------------------------------
> >   Jrme Kieffer
> > http://= www.terre-adelie.org
> >
> >
> > ---------------------------------
> > Be a better friend, newshound, and know-it-all with Yahoo!
> Mobile.  Try it now.
> > --0-2006443586-1208406809=3D:8689
> > Content-Type: text/html; charset=3Diso-8859-1
> > Content-Transfer-Encoding: 8bit
> >
> > <div>Dear David Gallagher,</div>  <div>&am= p;nbsp;</div>  <div>I
> am also interested in that topic. Could I have a copy of your
> powerpoint?</div>  <div>&nbsp;</div>  = <div>Thanks,</div>
> <div>Sue<BR><BR><B><I>"David Gallag= her
> gallagher.da{=3D}gmail.= com"
> &lt;owner-chemistry,c= cl.net&gt;</I></B> wrote:</div>
> <BLOCKQUOTE class=3Dreplbq style=3D"PADDING-LEFT: 5px;
> MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Bonjour
> Jerome,<BR><BR>The band-width is related to the gradient o= f
> the excited state at the transition, i.e. a high gradient
> allows access to more vibrational levels &gt; from the ground
> state and hence, a higher band-width, conversely a low
> gradient gives a narrow peak.&nbsp; I have some Powerpoint
> slides on UV-spectra that I put together a few years ago
> explaining the concept . Please let me know if you want a
> copy of them.<BR><BR>Regards,<BR>David
> Gallagher<BR>CACheResearch.com<BR><BR>At 05:16 AM 4/= 16/2008,
> Jerome Kieffer Jerome.Kieffer{=3D}terre-adelie.org wrote:<BR>
> >  <BLOCKQUOTE class=3Dcite cite=3D"" type=3D&quo= t;cite">Dear
> CCLers,<BR><BR>I am trying to reproduce experimental
> UV-spectra of organic molecules :<BR><BR>After the convers= ion
> wavelength (nm) -&gt;&nbsp; energy (cm-1)&nbsp; of the
> experimental spectrum,&nbsp; I deconvoluted it by a sum of
> gaussian functions (using FitYK). It fits
> well.<BR><BR>Transitions I obtained using TDDFT are pretty=
> good compared with the center of the gaussian
> deconvolution,&nbsp; but the FWHM of the experimental
> spectrum's gaussian varies from 2000 to 8000 cm-1.<BR><BR= >So
> my question is: is it possible to calculate the broadening of
> an absorption band ? some software like gausssum suggest a
> FWMH of arround 3000cm-1&nbsp;&nbsp;&nbsp; <BR>Thank= you for
> your help<BR><BR>Regards<BR>  <HR>  = Jrme Kieffer<BR><A
> href=3D"http://www.terre-adelie.org/"
> eudora=3D"autourl">http://www.terre-adelie.org</A>
> </BLOCKQUOTE></BLOCKQUOTE><BR><p>&#32;
> >
> >       <hr size=3D1>Be a better friend, newsh= ound, and
> > know-it-all with Yahoo! Mobile. <a
> href=3D"http:= //us.rd.yahoo.com/evt=3D51733/*http://mobile.yahoo.co
m/;_ylt=3DAhu06i62sR8HDtDypao8Wcj9tAcJ "> Try it now.</a>=
> > --0-2006443586-1208406809=3D:8689--
> >
> >
>
>
>
> -=3D This is automatically added to each message by the mailing
> script =3D-
> To recover the email address of the author of the message,
> please change> Conferences:
> http://server.ccl.net/chemistry/announcements/conference= s/
>
> Search Messages: http://www.ccl.net/htdig  (login: ccl,
> Password: search)>
>
>



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY~!~ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEMISTRY-REQUEST~!~ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

Subscribe/Unsubscribe:
     http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: htt= p://www.ccl.net/htdig  (login: ccl, Password: search)
     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



------=_Part_464_25612588.1209047342357--