From owner-chemistry@ccl.net Fri Apr 25 03:46:01 2008 From: "Francisco Munoz dqufmi0^uib.es" To: CCL Subject: CCL: ESPA2008 Message-Id: <-36832-080425034011-12492-vUj9ao/bmCOvsyPgPzfTGQ^_^server.ccl.net> X-Original-From: "Francisco Munoz" Date: Fri, 25 Apr 2008 03:40:07 -0400 Sent to CCL by: "Francisco Munoz" [dqufmi0],[uib.es] ************************************************************************ Sincere apologies for cross-posting Please forward to those who may be interested ************************************************************************ This e-mail is a reminder of ESPA 2008 As you know Palma de Mallorca (Spain) will be next September one of the meeting points for the network of theoretical chemistry. The Registration, Abstract Submission and Accommodation Booking are open. For more information, visit the conference website at http://www.espa2008.org. Key deadlines: - 05-31-2008: Deadline for standard registration. - 05-31-2008: Deadline for abstract submission. - 09-02-2008: ESPA 2008 I look forward to seeing you in Mallorca. Best wishes, The Organizing Committee ************************************************************************ Francisco Munoz Professor of Physical Chemistry Department of Chemistry University of Balearic Islands 07122 Palma de Mallorca Tel.: + 34 971 17 32 52 Fax : + 34 971 17 34 26 e-mail: dqufmi0_+_uib.es http://www.uib.es/depart/dqu/dqf/paco http://www.uib.es/depart/dqu/dqf/indexc.htm ************************************************************************ From owner-chemistry@ccl.net Fri Apr 25 08:57:01 2008 From: "Nancy A Neale nealen###mail.nih.gov" To: CCL Subject: CCL:G: UV-Vis spectra prediction Message-Id: <-36833-080425085518-24499-gQbTKUQ4QeSI/Cit9bp43A!A!server.ccl.net> X-Original-From: "Nancy A Neale" Date: Fri, 25 Apr 2008 08:55:14 -0400 Sent to CCL by: "Nancy A Neale" [nealen+/-mail.nih.gov] Thanks to all for the references and posting of presentations. Specifically, I am part of a group working on a project to investigate the heavy atom effects on certain fluorphores' lifetimes when these fluorophores (with ligating moieties) are complexed with lanthanides (and perhaps some of the heavier TMs). I am doing the computational part of the project and hope to correlate some observables with spectroscopic properties (and fluorophore lifetimes) It is huge computational task. I still haven't made it to any time dependant comps, but am one job away from moving into TD-DFT for one of my complexes. I have done an extensive literature search (certainly not complete) in this area and have some good references (along with those supplied here), but if anyone has any experience with this type of task and recommendations for more references, it would be great to see those, as well. I am a bit concerned about the lack of analytic gradients in G03 for TD-DFT (they are currently working on implementing this, as I understand), but will wait and see what I get with the TD-DFT before running INDO/CIS comps for comparison. I will greatly appreciate any input. Much thanks to all, Nancy Neale email: nealen[#]mail.nih.gov (my previously posted email was incorrect) > "John McKelvey jmmckel+/-gmail.com" wrote: > > 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 /*http://mobile.yahoo.com/;_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

quote">On Wed, Apr 23, 2008 at 12:45 AM, Ross Walker ross* /rosswalker.co.uk" target=3D"_blank">rosswalker.co.uk < ilto:owner-chemistry~!~ccl.net" target=3D"_blank">owner-chemistry~!~ccl.net= > > wrote:
> >
204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
> Sent to CCL by: "Ross Walker" [ross!^! r.co.uk" target=3D"_blank">rosswalker.co.uk]
>
> Hi Nancy,
>
> You might also want to refer to the following publications which detail a r> > 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|| target=3D"_blank">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. r> >
> > -----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:_: ttp://mail.nih.gov" target=3D"_blank">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# lank">yahoo.com"  wrote:
> > >
> > > Sent to CCL by: Sue Lam [chsue2004|-| target=3D"_blank">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} m" target=3D"_blank">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} k">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} target=3D"_blank">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"> " target=3D"_blank">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" ile.yahoo.com/;_ylt=3DAhu06i62sR8HDtDypao8Wcj9tAcJ" target=3D"_blank">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:
> > target=3D"_blank">http://server.ccl.net/chemistry/announcements/conference= > s/
> >
> > Search Messages: ">http://www.ccl.net/htdig  (login: ccl,
> > Password: search)>
> >
> >
>
>
>
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> > ------=_Part_464_25612588.1209047342357-- > > From owner-chemistry@ccl.net Fri Apr 25 09:55:00 2008 From: "John McKelvey jmmckel*_*gmail.com" To: CCL Subject: CCL:G: UV-Vis spectra prediction Message-Id: <-36834-080425094815-16841-s6+p1fC1wbMPMvr+t8SAow,+,server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_1135_21330485.1209131268299" Date: Fri, 25 Apr 2008 09:47:48 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel[]gmail.com] ------=_Part_1135_21330485.1209131268299 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Nancy, I'm not sure if this has been mentioned in this series of discussions, but Turbomole has analytical TDDFT derivatives. IMHO, Frank Neese's ORCA has the best ability to compute absorbtion shapes directly using several different methodologies, and I am wondering if the excited state info > from Turbomole might be made to work with ORCA for emission band shapes. Cheers, John McKelvey On Fri, Apr 25, 2008 at 8:55 AM, Nancy A Neale nealen###mail.nih.gov < owner-chemistry*|*ccl.net> wrote: > > Sent to CCL by: "Nancy A Neale" [nealen+/-mail.nih.gov] > Thanks to all for the references and posting of presentations. > > Specifically, I am part of a group working on a project to investigate the > heavy atom effects on certain fluorphores' lifetimes when these fluorophores > (with ligating moieties) are complexed with lanthanides (and perhaps some of > the heavier TMs). I am doing the computational part of the project and hope > to correlate some observables with spectroscopic properties (and fluorophore > lifetimes) > > It is huge computational task. I still haven't made it to any time > dependant comps, but am one job away from moving into TD-DFT for one of my > complexes. I have done an extensive literature search (certainly not > complete) in this area and have some good references (along with those > supplied here), but if anyone has any experience with this type of task and > recommendations for more references, it would be great to see those, as > well. > > I am a bit concerned about the lack of analytic gradients in G03 for > TD-DFT (they are currently working on implementing this, as I understand), > but will wait and see what I get with the TD-DFT before running INDO/CIS > comps for comparison. > > I will greatly appreciate any input. > > Much thanks to all, > > Nancy Neale > email: nealen~!~mail.nih.gov (my previously posted email was incorrect) > > > "John McKelvey jmmckel+/-gmail.com" wrote: > > > > 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< > http://us.rd.yahoo.com/evt=3D51733= > > /*http://mobile.yahoo.com/;_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

class=3D"gmail_= > > quote">On Wed, Apr 23, 2008 at 12:45 AM, Ross Walker ross* href=3D"http:/= > > /rosswalker.co.uk" target=3D"_blank">rosswalker.co.uk < href=3D"ma= > > ilto:owner-chemistry~!~ccl.net" target=3D"_blank">owner-chemistry~!~ > ccl.net= > > > wrote:
> > > >
rgb(204, = > > 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
> > Sent to CCL by: "Ross Walker" [ross!^! href=3D"http://rosswalke= > > r.co.uk" target=3D"_blank">rosswalker.co.uk]
> >
> > Hi Nancy,
> >
> > You might also want to refer to the following publications which detail > a > r> > > 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|| http://rosswalker.co.uk" = > > target=3D"_blank">rosswalker.co.uk |
> > | target=3D"_blank">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. > r> > >
> > > -----Original Message-----
> > > From: owner-chemistry|| target=3D"_blank">cc= > > l.net [mailto: target=3D"_blank">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:_: href=3D"h= > > ttp://mail.nih.gov" target=3D"_blank">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-.- target=3D"_blank">mail= > > .nih.gov
> > >
> > > > "Sue Lam chsue2004# target=3D"_b= > > lank">yahoo.com"  wrote:
> > > >
> > > > Sent to CCL by: Sue Lam [chsue2004|-| http://yahoo.com"= > > target=3D"_blank">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} href=3D"http://gmail.co= > > m" target=3D"_blank">gmail.com"
> > > <owner-chemistry, target=3D"_blank">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} target=3D"_blan= > > k">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
> > > > target=3D"_blank">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} target=3D"_blank">gmail.= > > com"
> > > &lt;owner-chemistry, target=3D"_blank">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} http://terre-adelie.org" = > > target=3D"_blank">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" target=3D"_blank= > > ">http://www.terre-adelie.org/"
> > > eudora=3D"autourl"> href=3D"http://www.terre-adelie.org= > > " target=3D"_blank">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://mob= > > ile.yahoo.com/;_ylt=3DAhu06i62sR8HDtDypao8Wcj9tAcJ" > target=3D"_blank">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/conferences/"= > > target=3D"_blank"> > http://server.ccl.net/chemistry/announcements/conference= > > s/
> > >
> > > Search Messages: target=3D"_blank= > > ">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: target=3D"_blan= > > k">CHEMISTRY~!~ccl.net or use:
> >       http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= > > sage" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message > = > >
> >
> > E-mail to administrators: targ= > > et=3D"_blank">CHEMISTRY-REQUEST~!~ccl.net or use
> >       http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= > > sage" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message > = > >
> >
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> >
> > Before posting, check wait time at: target= > > =3D"_blank">http://www.ccl.net
> >
> > Job: target=3D"_blank">http://www.ccl.n= > > et/jobs
> > Conferences: http://server.ccl.net/chemistry/announcements/confe= > > rences/" target=3D"_blank"> > http://server.ccl.net/chemistry/announcements/co= > > nferences/
> >
> > Search Messages: target=3D"_blank">htt= > > p://www.ccl.net/htdig  (login: ccl, Password: search)
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> >
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> >

> > > > ------=_Part_464_25612588.1209047342357--> > > ------=_Part_1135_21330485.1209131268299 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Nancy,

I'm not sure if this has been mentioned in this series of discussions, but Turbomole has analytical TDDFT derivatives.  IMHO, Frank Neese's ORCA has the best ability to compute absorbtion shapes directly using several different methodologies, and I am wondering if  the excited state  info from  Turbomole  might be made to work with ORCA for emission band shapes. 

Cheers,

John McKelvey

On Fri, Apr 25, 2008 at 8:55 AM, Nancy A Neale nealen###mail.nih.gov <owner-chemistry*|*ccl.net> wrote:

Sent to CCL by: "Nancy A Neale" [nealen+/-mail.nih.gov]
Thanks to all for the references and posting of presentations.

Specifically, I am part of a group working on a project to investigate the heavy atom effects on certain fluorphores' lifetimes when these fluorophores (with ligating moieties) are complexed with lanthanides (and perhaps some of the heavier TMs).  I am doing the computational part of the project and hope to correlate some observables with spectroscopic properties (and fluorophore lifetimes)

It is huge computational task.  I still haven't made it to any time dependant comps, but am one job away from moving into TD-DFT for one of my complexes.  I have done an extensive literature search (certainly not complete) in this area and have some good references (along with those supplied here), but if anyone has any experience with this type of task and recommendations for more references, it would be great to see those, as well.

I am a bit concerned about the lack of analytic gradients in G03 for TD-DFT (they are currently working on implementing this, as I understand), but will wait and see what I get with the TD-DFT before running INDO/CIS comps for comparison.

I will greatly appreciate any input.

Much thanks to all,

Nancy Neale
email: nealen~!~mail.nih.gov (my previously posted email was incorrect)

> "John McKelvey jmmckel+/-gmail.com"  wrote:
>
> 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"
> > > <owner-chemistry,ccl.net> 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
> > > >
> > > > <div>Dear David Gallagher,</div>  <div>&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 Gallagher
> > > gallagher.da{=3D}gmail.com"
> > > &lt;owner-chemistry,ccl.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 of
> > > 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"cite">Dear
> > > CCLers,<BR><BR>I am trying to reproduce experimental
> > > UV-spectra of organic molecules :<BR><BR>After the conversion
> > > 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, newshound, and
> > > > know-it-all with Yahoo! Mobile. <a
> > > href=3D"http://us.rd.yahoo.com/evt=3D51733/*http://mobile.yahoo.co
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> > > > --0-2006443586-1208406809=3D:8689--
> > > >
> > > >
> > >
> > >
> > >
> > > -=3D This is automatically added to each message by the mailing
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> > > please change> Conferences:
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>
> ------=_Part_464_25612588.1209047342357
> Content-Type: text/html; charset=WINDOWS-1252
> Content-Transfer-Encoding: quoted-printable
> Content-Disposition: inline
>
> Still another reference..<br><br>Pearl, G. M.; <b>Zerner</b>, M. C.; <b>Bro=
> o</b>, A.; <b>McKelvey</b>, J. A Method of Calculating Band Shape for Molec=
> ular Electronic Spectra; J Comput Chem 1998, 19, 781=96791. <b>...</b><br>
> <br>This paper aims at what one would get for a QM/MM approach without doin=
> g the MM...<br><br>Cheers!<br><br>John McKelvey<br><br><div class=3D"gmail_=
> quote">On Wed, Apr 23, 2008 at 12:45 AM, Ross Walker ross*<a href=3D"http:/=
> /rosswalker.co.uk" target=3D"_blank">rosswalker.co.uk</a> &lt;<a href=3D"ma=
> ilto:owner-chemistry~!~ccl.net" target=3D"_blank">owner-chemistry~!~ccl.net</a>=
> &gt; wrote:<br>
>
> <blockquote class=3D"gmail_quote" style=3D"border-left: 1px solid rgb(204, =
> 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
> Sent to CCL by: &quot;Ross Walker&quot; [ross!^!<a href=3D"http://rosswalke=
> r.co.uk" target=3D"_blank">rosswalker.co.uk</a>]<br>
> <br>
> Hi Nancy,<br>
> <br>
> You might also want to refer to the following publications which detail a<b=
> r>
> method for predicting UV vis absorption and emission spectra along with lin=
> e<br>
> shapes and widths using a combination of molecular dynamics and QM/MM<br>
> excitation calculations:<br>
> <br>
> Walker, R.C., Klug, D.A. et al., J. Phys. Chem. B., 2002, 106, p11658-11665=
> <br>
> <br>
> and<br>
> <br>
> Mercer, I.P, Gould, I.R., Klug, D.A., J. Phys. Chem. B., 1999, 103,<br>
> p7720-7727<br>
> <br>
> All the best<br>
> Ross<br>
> <br>
> /\<br>
> \/<br>
> |\oss Walker<br>
> <br>
> | Assistant Research Professor |<br>
> | San Diego Supercomputer Center |<br>
> | Tel: +1 858 822 0854 | EMail:- ross||<a href=3D"http://rosswalker.co.uk" =
> target=3D"_blank">rosswalker.co.uk</a> |<br>
> | <a href=3D"http://www.rosswalker.co.uk" target=3D"_blank">http://www.ross=
> walker.co.uk</a> | PGP Key available on request |<br>
> <br>
> 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.<b=
> r>
> <br>
> &gt; -----Original Message-----<br>
> &gt; From: owner-chemistry||<a href=3D"http://ccl.net" target=3D"_blank">cc=
> l.net</a> [mailto:<a href=3D"mailto:owner-chemistry" target=3D"_blank">owne=
> r-chemistry</a>||<a href=3D"http://ccl.net" target=3D"_blank">ccl.net</a>]<=
> br>
> &gt; Sent: Friday, April 18, 2008 05:41<br>
> &gt; To: Walker, Ross<br>
> &gt; Subject: CCL:G: UV-Vis spectra prediction<br>
> &gt;<br>
> &gt;<br>
> &gt; Sent to CCL by: &quot;Nancy &nbsp;A Neale&quot; [nealen:_:<a href=3D"h=
> ttp://mail.nih.gov" target=3D"_blank">mail.nih.gov</a>]<br>
> &gt; Dear David Gallagher,<br>
> &gt;<br>
> &gt; I am interested in this subject area as well. &nbsp;Please, may I<br>
> &gt; also have a copy of your presentation?<br>
> &gt;<br>
> &gt; Thank you,<br>
> &gt;<br>
> &gt; Nancy Neale<br>
> &gt; email: nneale-.-<a href=3D"http://mail.nih.gov" target=3D"_blank">mail=
> .nih.gov</a><br>
> &gt;<br>
> &gt; &gt; &quot;Sue Lam chsue2004#<a href=3D"http://yahoo.com" target=3D"_b=
> lank">yahoo.com</a>&quot; &nbsp;wrote:<br>
> &gt; &gt;<br>
> &gt; &gt; Sent to CCL by: Sue Lam [chsue2004|-|<a href=3D"http://yahoo.com"=
>  target=3D"_blank">yahoo.com</a>]<br>
> &gt; &gt; --0-2006443586-1208406809=3D:8689<br>
> &gt; &gt; Content-Type: text/plain; charset=3Diso-8859-1<br>
> &gt; &gt; Content-Transfer-Encoding: 8bit<br>
> &gt; &gt;<br>
> &gt; &gt; Dear David Gallagher,<br>
> &gt; &gt;<br>
> &gt; &gt; &nbsp; I am also interested in that topic. Could I have a copy<br=
> >
> &gt; of your powerpoint?<br>
> &gt; &gt;<br>
> &gt; &gt; &nbsp; Thanks,<br>
> &gt; &gt; &nbsp; Sue<br>
> &gt; &gt;<br>
> &gt; &gt; &quot;David Gallagher gallagher.da{=3D}<a href=3D"http://gmail.co=
> m" target=3D"_blank">gmail.com</a>&quot;<br>
> &gt; &lt;owner-chemistry,<a href=3D"http://ccl.net" target=3D"_blank">ccl.n=
> et</a>&gt; wrote:<br>
> &gt; &gt; &nbsp; Bonjour Jerome,<br>
> &gt; &gt;<br>
> &gt; &gt; The band-width is related to the gradient of the excited<br>
> &gt; state at the transition, i.e. a high gradient allows access<br>
> &gt; to more vibrational levels &gt; from the ground state and hence,<br>
> &gt; a higher band-width, conversely a low gradient gives a narrow<br>
> &gt; peak. &nbsp;I have some Powerpoint slides on UV-spectra that I put<br>
> &gt; together a few years ago explaining the concept . Please let<br>
> &gt; me know if you want a copy of them.<br>
> &gt; &gt;<br>
> &gt; &gt; Regards,<br>
> &gt; &gt; David Gallagher<br>
> &gt; &gt; CACheResearch.com<br>
> &gt; &gt;<br>
> &gt; &gt; At 05:16 AM 4/16/2008, Jerome Kieffer<br>
> &gt; Jerome.Kieffer{=3D}<a href=3D"http://terre-adelie.org" target=3D"_blan=
> k">terre-adelie.org</a> wrote:<br>
> &gt; &gt; &nbsp; Dear CCLers,<br>
> &gt; &gt;<br>
> &gt; &gt; I am trying to reproduce experimental UV-spectra of organic<br>
> &gt; molecules :<br>
> &gt; &gt;<br>
> &gt; &gt; After the conversion wavelength (nm) -&gt; &nbsp;energy (cm-1) &n=
> bsp;of<br>
> &gt; the experimental spectrum, &nbsp;I deconvoluted it by a sum of<br>
> &gt; gaussian functions (using FitYK). It fits well.<br>
> &gt; &gt;<br>
> &gt; &gt; Transitions I obtained using TDDFT are pretty good compared<br>
> &gt; with the center of the gaussian deconvolution, &nbsp;but the FWHM<br>
> &gt; of the experimental spectrum&#39;s gaussian varies from 2000 to 8000 c=
> m-1.<br>
> &gt; &gt;<br>
> &gt; &gt; So my question is: is it possible to calculate the<br>
> &gt; broadening of an absorption band ? some software like<br>
> &gt; gausssum suggest a FWMH of arround 3000cm-1<br>
> &gt; &gt; Thank you for your help<br>
> &gt; &gt;<br>
> &gt; &gt; Regards<br>
> &gt; &gt;<br>
> &gt; &gt; ---------------------------------<br>
> &gt; &gt; &nbsp; Jrme Kieffer<br>
> &gt; &gt; <a href=3D"http://www.terre-adelie.org" target=3D"_blank">http://=
> www.terre-adelie.org</a><br>
> &gt; &gt;<br>
> &gt; &gt;<br>
> &gt; &gt; ---------------------------------<br>
> &gt; &gt; Be a better friend, newshound, and know-it-all with Yahoo!<br>
> &gt; Mobile. &nbsp;Try it now.<br>
> &gt; &gt; --0-2006443586-1208406809=3D:8689<br>
> &gt; &gt; Content-Type: text/html; charset=3Diso-8859-1<br>
> &gt; &gt; Content-Transfer-Encoding: 8bit<br>
> &gt; &gt;<br>
> &gt; &gt; &lt;div&gt;Dear David Gallagher,&lt;/div&gt; &nbsp;&lt;div&gt;&am=
> p;nbsp;&lt;/div&gt; &nbsp;&lt;div&gt;I<br>
> &gt; am also interested in that topic. Could I have a copy of your<br>
> &gt; powerpoint?&lt;/div&gt; &nbsp;&lt;div&gt;&amp;nbsp;&lt;/div&gt; &nbsp;=
> &lt;div&gt;Thanks,&lt;/div&gt;<br>
> &gt; &lt;div&gt;Sue&lt;BR&gt;&lt;BR&gt;&lt;B&gt;&lt;I&gt;&quot;David Gallag=
> her<br>
> &gt; gallagher.da{=3D}<a href=3D"http://gmail.com" target=3D"_blank">gmail.=
> com</a>&quot;<br>
> &gt; &amp;lt;owner-chemistry,<a href=3D"http://ccl.net" target=3D"_blank">c=
> cl.net</a>&amp;gt;&lt;/I&gt;&lt;/B&gt; wrote:&lt;/div&gt;<br>
> &gt; &lt;BLOCKQUOTE class=3Dreplbq style=3D&quot;PADDING-LEFT: 5px;<br>
> &gt; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid&quot;&gt;Bonjour<br>
> &gt; Jerome,&lt;BR&gt;&lt;BR&gt;The band-width is related to the gradient o=
> f<br>
> &gt; the excited state at the transition, i.e. a high gradient<br>
> &gt; allows access to more vibrational levels &amp;gt; from the ground<br>
> &gt; state and hence, a higher band-width, conversely a low<br>
> &gt; gradient gives a narrow peak.&amp;nbsp; I have some Powerpoint<br>
> &gt; slides on UV-spectra that I put together a few years ago<br>
> &gt; explaining the concept . Please let me know if you want a<br>
> &gt; copy of them.&lt;BR&gt;&lt;BR&gt;Regards,&lt;BR&gt;David<br>
> &gt; Gallagher&lt;BR&gt;CACheResearch.com&lt;BR&gt;&lt;BR&gt;At 05:16 AM 4/=
> 16/2008,<br>
> &gt; Jerome Kieffer Jerome.Kieffer{=3D}<a href=3D"http://terre-adelie.org" =
> target=3D"_blank">terre-adelie.org</a> wrote:&lt;BR&gt;<br>
> &gt; &gt; &nbsp;&lt;BLOCKQUOTE class=3Dcite cite=3D&quot;&quot; type=3D&quo=
> t;cite&quot;&gt;Dear<br>
> &gt; CCLers,&lt;BR&gt;&lt;BR&gt;I am trying to reproduce experimental<br>
> &gt; UV-spectra of organic molecules :&lt;BR&gt;&lt;BR&gt;After the convers=
> ion<br>
> &gt; wavelength (nm) -&amp;gt;&amp;nbsp; energy (cm-1)&amp;nbsp; of the<br>
> &gt; experimental spectrum,&amp;nbsp; I deconvoluted it by a sum of<br>
> &gt; gaussian functions (using FitYK). It fits<br>
> &gt; well.&lt;BR&gt;&lt;BR&gt;Transitions I obtained using TDDFT are pretty=
> <br>
> &gt; good compared with the center of the gaussian<br>
> &gt; deconvolution,&amp;nbsp; but the FWHM of the experimental<br>
> &gt; spectrum&#39;s gaussian varies from 2000 to 8000 cm-1.&lt;BR&gt;&lt;BR=
> &gt;So<br>
> &gt; my question is: is it possible to calculate the broadening of<br>
> &gt; an absorption band ? some software like gausssum suggest a<br>
> &gt; FWMH of arround 3000cm-1&amp;nbsp;&amp;nbsp;&amp;nbsp; &lt;BR&gt;Thank=
>  you for<br>
> &gt; your help&lt;BR&gt;&lt;BR&gt;Regards&lt;BR&gt; &nbsp;&lt;HR&gt; &nbsp;=
> Jrme Kieffer&lt;BR&gt;&lt;A<br>
> &gt; href=3D&quot;<a href=3D"http://www.terre-adelie.org/" target=3D"_blank=
> ">http://www.terre-adelie.org/</a>&quot;<br>
> &gt; eudora=3D&quot;autourl&quot;&gt;<a href=3D"http://www.terre-adelie.org=
> " target=3D"_blank">http://www.terre-adelie.org</a>&lt;/A&gt;<br>
> &gt; &lt;/BLOCKQUOTE&gt;&lt;/BLOCKQUOTE&gt;&lt;BR&gt;&lt;p&gt;&amp;#32;<br>
> &gt; &gt;<br>
> &gt; &gt; &nbsp; &nbsp; &nbsp; &lt;hr size=3D1&gt;Be a better friend, newsh=
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> ------=_Part_464_25612588.1209047342357--
>
>



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------=_Part_1135_21330485.1209131268299-- From owner-chemistry@ccl.net Fri Apr 25 10:56:00 2008 From: "Uwe Huniar uwe.huniar|cosmologic.de" To: CCL Subject: CCL: Linear dependency in TurboMole Message-Id: <-36835-080425102358-2178-OuMcYGARiJ2Q5zBbaq6h5w###server.ccl.net> X-Original-From: Uwe Huniar Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Fri, 25 Apr 2008 16:24:06 +0200 MIME-Version: 1.0 Sent to CCL by: Uwe Huniar [uwe.huniar]=[cosmologic.de] Hi Jack, aug-cc-pVTZ is a well-defined Dunning basis set which does not cause linear dependency problems. If your SCF convergence gets slow, or if the energy starts to oscillate, you can use the usual convergence enhancements for more complicated cases like increasing DIIS damping, orbital shifts, etc. It is not unusual that very large and/or diffuse basis sets make SCF convergence more complicated - this is true for all Quantum Chemistry programs... See the FAQs for hints about how to enhance SCF convergence: http://www.turbo-forum.com/index.php?topic=195.0 Regards, Uwe > trying to run dscf in TM with the fairly big aug-cc-pVTZ basis set. > SCF convergence incredibly slow in some cases, in others strange > oscillations during scf. With smaller basis sets scf converges in very few > steps. I suspect linear dependency problems with the aug-cc-pVTZ basis > set. Two small questions: > > 1) How to check for this in TM ? > 2) How to solve it in TM ? > > TIA, > jack From owner-chemistry@ccl.net Fri Apr 25 14:31:00 2008 From: "Lin Ping rareuse-,-hotmail.com" To: CCL Subject: CCL:G: Triplet state calculation using TD-DFT Message-Id: <-36836-080425113004-1686-v0ZqeUJ8NCpUtujr8TwsUQ%a%server.ccl.net> X-Original-From: "Lin Ping" Date: Fri, 25 Apr 2008 11:30:01 -0400 Sent to CCL by: "Lin Ping" [rareuse[A]hotmail.com] Hello, I am using TD-DFT in Gaussian 03 to calculate triplet states, and there are two ways of doing it. One use the close-shell system as starting point and use TD(triplet) to calculate it; the other use open-shell (unrestricted) system as starting point and just specify TD. I tried both and found quite different lineup and energy from the two calculations, especially for higher energy states. I am wondering, which one works better, or which one should I trust more? BTW, my system is a simple organic molecule. Thanks Lin