From owner-chemistry@ccl.net Tue Sep 4 06:48:01 2012 From: "AMBRISH KUMAR SRIVASTAVA ambrishphysics---gmail.com" To: CCL Subject: CCL:G: Regarding the format of IR spectrum Message-Id: <-47524-120904064445-16527-JVLtJJ7KtV5RjlBkqkjqXA:+:server.ccl.net> X-Original-From: "AMBRISH KUMAR SRIVASTAVA" Date: Tue, 4 Sep 2012 06:44:44 -0400 Sent to CCL by: "AMBRISH KUMAR SRIVASTAVA" [ambrishphysics[#]gmail.com] respected all, Is there any way to get IR spectrum with %Transmittance Vs wavenumber in Gaussian 03 w ? In fact, I already have that with intensity Vs wavenumber but don't know how to convert it? is there any additional software to do this job? Please help and suggest me. I am very sorry for this naive problem. Thanking you all! Ambrish K. Srivastava ambrishphysics(_)gmail.com From owner-chemistry@ccl.net Tue Sep 4 09:02:01 2012 From: "Tobias Schwabe tobba]*[uni-muenster.de" To: CCL Subject: CCL: cc-pV(X+d)Z basis sets for Ge - Br Message-Id: <-47525-120904085846-11658-ARmof1Uer7tYW3WEbq6v/g^_^server.ccl.net> X-Original-From: "Tobias Schwabe" Date: Tue, 4 Sep 2012 08:58:45 -0400 Sent to CCL by: "Tobias Schwabe" [tobba{=}uni-muenster.de] Dear all, currently, I am doing some basis set extrapolation studies on some small molecules with heavy atoms and noticed (as has been described already by Dunning et al.: JCP 114, 9244, (2001) ) that I need cc-pV(X+d)Z basis sets for elements Si - Cl to get well converging results. Now, I want to do the same calculations for the higher homolouges, especially for systems containg Ge - Br. Will I encounter the same problems? Are there cc-pV(X+d)Z basis sets for these elements available (I could not find any on EMSL)? What else can I do to estimate the basis set limit for these systems. Any comments are welcome. Best regards, Tobias From owner-chemistry@ccl.net Tue Sep 4 11:03:00 2012 From: "Grant Hill Grant.Hill:+:glasgow.ac.uk" To: CCL Subject: CCL: cc-pV(X+d)Z basis sets for Ge - Br Message-Id: <-47526-120904094653-6028-C85t6km/arj/+S/oavk9/g*server.ccl.net> X-Original-From: Grant Hill Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 4 Sep 2012 14:46:51 +0100 MIME-Version: 1.0 Sent to CCL by: Grant Hill [Grant.Hill::glasgow.ac.uk] Dear Tobias, You don't need the additional tight d function for Ge-Br, so you can simply use cc-pVnZ for these elements. Depending on the molecules and properties of interest you may want to correlate the 3d electrons (using appropriate basis sets), see DeYonker et al. JPCA 111, 11383 (2007). Note, in some cases tight f functions can be important for the post-d main group elements, see Weigend and Ahlrichs, PCCP 7, 3297 (2005), although this tends to be more of a problem for 4p and 5p elements. Grant On 4 Sep 2012, at 13:58, "Tobias Schwabe tobba]*[uni-muenster.de" wrote: > > Sent to CCL by: "Tobias Schwabe" [tobba{=}uni-muenster.de] > Dear all, > > currently, I am doing some basis set extrapolation studies on some small molecules with heavy atoms and noticed (as has been described already by Dunning et al.: JCP 114, 9244, (2001) ) that I need cc-pV(X+d)Z basis sets for elements Si - Cl to get well converging results. Now, I want to do the same calculations for the higher homolouges, especially for systems containg Ge - Br. Will I encounter the same problems? Are there cc-pV(X+d)Z basis sets for these elements available (I could not find any on EMSL)? What else can I do to estimate the basis set limit for these systems. Any comments are welcome. > > Best regards, > Tobias > From owner-chemistry@ccl.net Tue Sep 4 13:03:01 2012 From: "Steven Trohalaki steven.trohalaki- -wpafb.af.mil" To: CCL Subject: CCL: Searchable TINKER User Guide Message-Id: <-47527-120904130121-18441-rd8ELvMq2lQkuN0FHuevVQ * server.ccl.net> X-Original-From: "Steven Trohalaki" Date: Tue, 4 Sep 2012 13:01:20 -0400 Sent to CCL by: "Steven Trohalaki" [steven.trohalaki!=!wpafb.af.mil] I downloaded the TINKER User Guide (Version 6.0, October 2011) as a PDF but most of it is not searchable within Acrobat. Is a searchable User Guide available? From owner-chemistry@ccl.net Tue Sep 4 14:18:00 2012 From: "Flick Coleman wcoleman,,wellesley.edu" To: CCL Subject: CCL:G: Regarding the format of IR spectrum Message-Id: <-47528-120904134744-20274-DyQ+qUXx9iTi2ZRjplx9hw:-:server.ccl.net> X-Original-From: Flick Coleman Content-Type: multipart/alternative; boundary=e0cb4e3852588aca3204c8e3da99 Date: Tue, 4 Sep 2012 13:46:56 -0400 MIME-Version: 1.0 Sent to CCL by: Flick Coleman [wcoleman.:.wellesley.edu] --e0cb4e3852588aca3204c8e3da99 Content-Type: text/plain; charset=ISO-8859-1 Ambrish, the % transmittance is a function of concentration of a sample so the calculation cannot give you that. Cheers, Flick _______________ William F. Coleman Professor of Chemistry Wellesley College Wellesley MA 02481 www.wellesley.edu/Chemistry/colemanw.html www.flicksstuff.com/photos/pictures.html new galleries coming soon On Tue, Sep 4, 2012 at 6:44 AM, AMBRISH KUMAR SRIVASTAVA ambrishphysics---gmail.com wrote: > > Sent to CCL by: "AMBRISH KUMAR SRIVASTAVA" [ambrishphysics[#]gmail.com] > respected all, > Is there any way to get IR spectrum with %Transmittance Vs wavenumber in > Gaussian 03 w ? In fact, I already have that with intensity Vs wavenumber > but don't know how to convert it? is there any additional software to do > this job? Please help and suggest me. > I am very sorry for this naive problem. > Thanking you all! > Ambrish K. Srivastava > ambrishphysics^gmail.com> > > --e0cb4e3852588aca3204c8e3da99 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Ambrish, the % tr= ansmittance is a function of concentration of a sample so the calculation c= annot give you that.

Cheers,

Flick

_______________
William F. Coleman
Profess= or of Chemistry
Wellesley College
Wellesl= ey MA 02481

= www= .wellesley.edu/Chemistry/colemanw.html
www.= flicksstuff.com/photos/pictures.html new galleries coming soon




On Tue, Sep 4, 2012 at 6:44 AM, AMBRISH = KUMAR SRIVASTAVA ambrishphysi= cs---gmail.com <owner-chemistry-*-ccl.net> wrote:

Sent to CCL by: "AMBRISH KUMAR SRIVASTAVA" [ambrishphysics[#]gmail.com]
respected all,
Is there any way to get IR spectrum with %Transmittance Vs wavenumber in Ga= ussian 03 w ? In fact, I already have that with intensity Vs wavenumber but= don't know how to convert it? is there any additional software to do t= his job? Please help and suggest me.
I am very sorry for this naive problem.
Thanking you all!
Ambrish K. Srivastava
=A0ambrishphysics^gmail.com<= /a>



-=3D This is automatically added to each message by the mailing script =3D-=
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--e0cb4e3852588aca3204c8e3da99-- From owner-chemistry@ccl.net Tue Sep 4 16:43:00 2012 From: "AMBRISH KUMAR SRIVASTAVA ambrishphysics*o*gmail.com" To: CCL Subject: CCL:G: Regarding the format of IR spectrum Message-Id: <-47529-120904162618-24059-U8W8FfV2KWya32LRN/aZOg|a|server.ccl.net> X-Original-From: AMBRISH KUMAR SRIVASTAVA Content-Type: multipart/alternative; boundary=bcaec5186bf6ad199f04c8e61113 Date: Wed, 5 Sep 2012 01:56:11 +0530 MIME-Version: 1.0 Sent to CCL by: AMBRISH KUMAR SRIVASTAVA [ambrishphysics[a]gmail.com] --bcaec5186bf6ad199f04c8e61113 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Sorry sir, According to Beer's law: A =3D a.L.C. here C is concentration and A =3D log10(1 / T) =3D =96log10T =3D =96log I/I0 So, how can we expect that only transmittance, but not intensity, is a function of concentration. More ever, in the case of a mixture, various peaks may have different IR intensities because there are molecules present in different concentration. I just need an IR spectrum in %T vs wave number instead of Intensity vs wave number as obtained from gaussian program. What i want to know: Is there any specific keyword in Gaussian to get it? and/or Is there any software program/utility/link to do the job? On Tue, Sep 4, 2012 at 11:16 PM, Flick Coleman wcoleman,,wellesley.edu < owner-chemistry-$-ccl.net> wrote: > Ambrish, the % transmittance is a function of concentration of a sample s= o > the calculation cannot give you that. > > Cheers, > > Flick > > _______________ > William F. Coleman > Professor of Chemistry > Wellesley College > Wellesley MA 02481 > > www.wellesley.edu/Chemistry/colemanw.html > www.flicksstuff.com/photos/pictures.html new galleries coming soon > > > > > On Tue, Sep 4, 2012 at 6:44 AM, AMBRISH KUMAR SRIVASTAVA > ambrishphysics---gmail.com wrote: > >> >> Sent to CCL by: "AMBRISH KUMAR SRIVASTAVA" [ambrishphysics[#]gmail.com] >> respected all, >> Is there any way to get IR spectrum with %Transmittance Vs wavenumber in >> Gaussian 03 w ? In fact, I already have that with intensity Vs wavenumbe= r >> but don't know how to convert it? is there any additional software to do >> this job? Please help and suggest me. >> I am very sorry for this naive problem. >> Thanking you all! >> Ambrish K. Srivastava >> ambrishphysics^gmail.com >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D-** >> E-mail to subscribers: CHEMISTRY(!)ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST(!)ccl.net or use>> **>> >> >> > --=20 Ambrish K. Srivastava CSIR Junior Research Fellow Department of Physics University of Lucknow Lucknow, India-226007 --bcaec5186bf6ad199f04c8e61113 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Sorry sir,
According to Beer's law:
A =3D a.L.C. here C is conce= ntration and
A =3D log10(1 / T) =3D =96log10T =3D =96log I/I0
So, ho= w can we expect that only transmittance, but not intensity, is a function o= f concentration.
More ever, in the case of a mixture, various peaks may have different IR in= tensities because there are molecules present in different concentration.I just need an IR spectrum in %T vs wave number instead of Intensity vs w= ave number as obtained from gaussian program. What i want to know: Is there= any specific keyword in Gaussian to get it?
and/or Is there any software program/utility/link to do the job?

On Tue, Sep 4, 2012 at 11:16 PM, Flick Coleman wco= leman,,wellesley.edu <owner-che= mistry-$-ccl.net> wrote:
Ambrish, the % transmittance is a function of concentration o= f a sample so the calculation cannot give you that.

Cheers,

Flick

_______________
William F. Coleman
Profess= or of Chemistry
Wellesley College
Wellesl= ey MA 02481

= www= .wellesley.edu/Chemistry/colemanw.html
www.= flicksstuff.com/photos/pictures.html new galleries coming soon




On Tue, Sep 4, 2012 at= 6:44 AM, AMBRISH KUMAR SRIVASTAVA ambrishphysics---gmail.com &l= t;owne= r-chemistry(!)ccl.net> wrote:

Sent to CCL by: "AMBRISH KUMAR SRIVASTAVA" [ambrishphysics[#]gmail.com]
respected all,
Is there any way to get IR spectrum with %Transmittance Vs wavenumber in Ga= ussian 03 w ? In fact, I already have that with intensity Vs wavenumber but= don't know how to convert it? is there any additional software to do t= his job? Please help and suggest me.
I am very sorry for this naive problem.
Thanking you all!
Ambrish K. Srivastava
=A0ambrishphysics^gmail.com<= /a>



-=3D This is automatically added to each message by the mailing script =3D-=
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--
Ambrish K. SrivastavaCSIR Junior Research Fellow
Department of Physics
University of Lu= cknow
Lucknow, India-226007
--bcaec5186bf6ad199f04c8e61113-- From owner-chemistry@ccl.net Tue Sep 4 19:48:00 2012 From: "ccl!^!eike-huebner.de" To: CCL Subject: CCL:G: Regarding the format of IR spectrum Message-Id: <-47530-120904181705-32249-tz6Za7qc5/cjkIFR/eNj/A~!~server.ccl.net> X-Original-From: ccl_._eike-huebner.de Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 05 Sep 2012 00:16:56 +0100 Sent to CCL by: ccl[a]eike-huebner.de A ist the absorbance and therefore dependent on the concentration aswell. If you would know A, you could calculate T but you won't get a "real" absorbance or a transmittance spectrum from the calculated data. I and I0 are the detector intensities of an IR spectrometer, I is the intensity relative to the "plain beam" I0 - you can't get this from a calculation. You could scale your intensities to 1 (=IR band with highest intensity) and take these values as absorbance and then calculate the transmittance, any spreadsheet program such as Excel, Open Office and so on will do. But don't expect too realistic results, of course really intense IR bands will be notified correctly, but in reality a lot of processes influence the intensity of the IR band, so the relative intensity especially for less intense IR bands will strongly differ from the measurement. --- "AMBRISH KUMAR SRIVASTAVA ambrishphysics*o*gmail.com" wrote: > Sorry sir, According to Beer's law:A = a.L.C. here C is conce> ntration and A = log10(1 / T) = –log10T = –log I/I0So, ho> w can we expect that only transmittance, but not intensity, is a function o> f concentration. > More ever, in the case of a mixture, various peaks may have different IR in> tensities because there are molecules present in different concentration.> r>I just need an IR spectrum in %T vs wave number instead of Intensity vs w> ave number as obtained from gaussian program. What i want to know: Is there> any specific keyword in Gaussian to get it? > and/or Is there any software program/utility/link to do the job? > iv class="gmail_quote">On Tue, Sep 4, 2012 at 11:16 PM, Flick Coleman wco> leman,,wellesley.edu > > mistry-x-ccl.net> wrote: > > x #ccc solid;padding-left:1ex">> a,sans-serif">Ambrish, the % transmittance is a function of concentration o> f a sample so the calculation cannot give you that. > > > (51,51,255)"> > > Cheers,Flick_______________ > > verdana,sans-serif;color:rgb(51,51,255)">> ,sans-serif;color:rgb(51,51,255)">William F. Coleman > > t-family:verdana,sans-serif;color:rgb(51,51,255)"> > > > Profess> or of Chemistry > > (51,51,255)">> 255)">Wellesley College > > color:rgb(51,51,255)"> > > > Wellesl> ey MA 02481 > > 51,255)"> > > > ="http://www.wellesley.edu/Chemistry/colemanw.html" target="_blank">www> .wellesley.edu/Chemistry/colemanw.html > > erdana,sans-serif;color:rgb(51,51,255)"> > > > > ="http://www.flicksstuff.com/photos/pictures.html" target="_blank">www.> flicksstuff.com/photos/pictures.html new galleries coming soon> font> > > > > On Tue, Sep 4, 2012 at> 6:44 AM, AMBRISH KUMAR SRIVASTAVA > .com" target="_blank">ambrishphysics---gmail.com &l> t;owne> r-chemistry(!)ccl.net> wrote: > > > > eft:1px #ccc solid;padding-left:1ex"> > Sent to CCL by: "AMBRISH KUMAR SRIVASTAVA" [ambrishphysics[#]> ref="http://gmail.com" target="_blank">gmail.com] > respected all, > Is there any way to get IR spectrum with %Transmittance Vs wavenumber in Ga> ussian 03 w ? In fact, I already have that with intensity Vs wavenumber but> don't know how to convert it? is there any additional software to do t> his job? Please help and suggest me. > > > > I am very sorry for this naive problem. > Thanking you all! > Ambrish K. Srivastava > ambrishphysics^gmail.com> /a> > > E-mail to subscribers: > ="_blank">CHEMISTRY(!)ccl.net or use: > > get="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message > > E-mail to administrators: > et" target="_blank">CHEMISTRY-REQUEST(!)ccl.net or use> m"> > > get="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message> > ="_blank">http://www.ccl.net/chemistry/sub_unsub.shtml > > Before posting, check wait time at: > ="_blank">http://www.ccl.net > > Job: http://www.ccl.n> et/jobs > Conferences: > rences/" target="_blank">http://server.ccl.net/chemistry/announcements/co> nferences/ > > Search Messages: > tml" target="_blank">http://www.ccl.net/chemistry/searchccl/index.shtml> a> > > h> ttp://www.ccl.net/spammers.txt > > RTFI: > t="_blank">http://www.ccl.net/chemistry/aboutccl/instructions/ > > > > > -- Ambrish K. Srivastava> r>CSIR Junior Research FellowDepartment of Physics University of Lu> cknowLucknow, India-226007 > From owner-chemistry@ccl.net Tue Sep 4 20:23:00 2012 From: "Flick Coleman wcoleman#wellesley.edu" To: CCL Subject: CCL:G: Regarding the format of IR spectrum Message-Id: <-47531-120904194246-3228-cP9AzfmVvcVWXwn79jJi7g_+_server.ccl.net> X-Original-From: Flick Coleman Content-Type: multipart/alternative; boundary=e0cb4e3852583b253704c8e8d0c9 Date: Tue, 4 Sep 2012 19:41:58 -0400 MIME-Version: 1.0 Sent to CCL by: Flick Coleman [wcoleman a wellesley.edu] --e0cb4e3852583b253704c8e8d0c9 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Ambrish, I believe that you are confusing the term intensity from Gaussian calculations with that in Beer's Law. They are not the same. The intensities in Beer's Law refer to the light intensity before and after the sample, while those computed in Gaussian are based on the dipole derivatives - the change in dipole moment on a particular vibration. These intensities are far more closely related to the absorptivity in Beer's Law - a quantity that relates back to the transition probability. My original answer stands - you cannot calculate %transmittance from the intensities > from a quantum mechanical calculation. Cheers, Flick _______________ William F. Coleman Professor of Chemistry Wellesley College Wellesley MA 02481 On Tue, Sep 4, 2012 at 6:18 PM, Flick Coleman wrote= : > My answer still holds - the vibrational intensities are proportional to > changes in dipole moment on vibration. Within a given molecule peak > intensities that are determined spectroscopically might mirror those that > are calculated, but an absolute number, such as %transmittance, cannot be > calculated . Using Beer's Law, both the spectral path length and molecul= e > concentration are needed, together with a quantity that will be > proportional to the intensity, in order to compute absorbance or % > transmittance. > > > Cheers, > > Flick > > _______________ > William F. Coleman > Professor of Chemistry > Wellesley College > Wellesley MA 02481 > > > > > > > On Tue, Sep 4, 2012 at 4:26 PM, AMBRISH KUMAR SRIVASTAVA ambrishphysics*o= * > gmail.com wrote: > >> Sorry sir, >> According to Beer's law: >> A =3D a.L.C. here C is concentration and >> A =3D log10(1 / T) =3D =96log10T =3D =96log I/I0 >> So, how can we expect that only transmittance, but not intensity, is a >> function of concentration. >> More ever, in the case of a mixture, various peaks may have different IR >> intensities because there are molecules present in different concentrati= on. >> I just need an IR spectrum in %T vs wave number instead of Intensity vs >> wave number as obtained from gaussian program. What i want to know: Is >> there any specific keyword in Gaussian to get it? >> and/or Is there any software program/utility/link to do the job? >> >> On Tue, Sep 4, 2012 at 11:16 PM, Flick Coleman wcoleman,,wellesley.edu < >> owner-chemistry-x-ccl.net> wrote: >> >>> Ambrish, the % transmittance is a function of concentration of a sample >>> so the calculation cannot give you that. >>> >>> Cheers, >>> >>> Flick >>> >>> _______________ >>> William F. Coleman >>> Professor of Chemistry >>> Wellesley College >>> Wellesley MA 02481 >>> >>> www.wellesley.edu/Chemistry/colemanw.html >>> www.flicksstuff.com/photos/pictures.html new galleries coming soon >>> >>> >>> >>> >>> On Tue, Sep 4, 2012 at 6:44 AM, AMBRISH KUMAR SRIVASTAVA >>> ambrishphysics---gmail.com wrote: >>> >>>> >>>> Sent to CCL by: "AMBRISH KUMAR SRIVASTAVA" [ambrishphysics[#]gmail.com= ] >>>> respected all, >>>> Is there any way to get IR spectrum with %Transmittance Vs wavenumber >>>> in Gaussian 03 w ? In fact, I already have that with intensity Vs >>>> wavenumber but don't know how to convert it? is there any additional >>>> software to do this job? Please help and suggest me. >>>> I am very sorry for this naive problem. >>>> Thanking you all! >>>> Ambrish K. Srivastava >>>> ambrishphysics^gmail.com >>>> >>>> >>>> >>>> -=3D This is automatically added to each message by the mailing script= =3D- >>>> ** >>>> E-mail to subscribers: CHEMISTRY(!)ccl.net or use:>>>> >>>> E-mail to administrators: CHEMISTRY-REQUEST(!)ccl.net or use>>>> Conferences: http://server.ccl.net/chemistry/announcements/conferences= />>>> **>>>> >>>> >>>> >>> >> >> >> -- >> Ambrish K. Srivastava >> CSIR Junior Research Fellow >> Department of Physics >> University of Lucknow >> Lucknow, India-226007 >> > > --e0cb4e3852583b253704c8e8d0c9 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Ambrish, I believ= e that you are confusing the term intensity from Gaussian calculations with= that in Beer's Law.=A0 They are not the same.=A0 The intensities in Be= er's Law refer to the light intensity before and after the sample, whil= e those computed in Gaussian are based on the dipole derivatives - the chan= ge in dipole moment on a particular vibration.=A0 These intensities are far= more closely related to the absorptivity in Beer's Law - a quantity th= at relates back to the transition probability.=A0 My original answer stands= - you cannot calculate %transmittance from the intensities from a quantum = mechanical calculation.


Cheers,

Flick

____________= ___
William= F. Coleman
Profess= or of Chemistry
Wellesley College
Wellesl= ey MA 02481

= =




On Tue, Sep 4, 2012 at 6:18 PM, Flick Co= leman <wcoleman^_^wellesley.edu> wrote:
My answer still h= olds - the vibrational intensities are proportional to changes in dipole mo= ment on vibration.=A0 Within a given molecule peak intensities that are det= ermined spectroscopically might mirror those that are calculated, but an ab= solute number, such as %transmittance, cannot be calculated .=A0 Using Beer= 's Law, both the spectral path length and molecule concentration are ne= eded, together with a quantity that will be proportional to the intensity, = in order to compute absorbance or % transmittance.


Cheers,

= Flick

_______________
William= F. Coleman
Profess= or of Chemistry
Wellesley College
Wellesl= ey MA 02481

=




On Tue, Sep 4, 2012 at 4:26 PM, AMBRISH KUMAR SRIVASTAVA ambrishphysi= cs*o*gmail.com <o= wner-chemistry^_^ccl.net> wrote:
Sorry sir,
According to Beer's law:<= br>A =3D a.L.C. here C is concentration and
A =3D log10(1 / T) =3D =96l= og10T =3D =96log I/I0
So, how can we expect that only transmittance, but not intensity, is a func= tion of concentration.
More ever, in the case of a mixture, various peaks may have different IR in= tensities because there are molecules present in different concentration.I just need an IR spectrum in %T vs wave number instead of Intensity vs w= ave number as obtained from gaussian program. What i want to know: Is there= any specific keyword in Gaussian to get it?
and/or Is there any software program/utility/link to do the job?
<= div>
On Tue, Sep 4, 2012 at 11:16 PM, Flick C= oleman wcoleman,,wellesl= ey.edu <owner-chemistry-x-ccl.net> wrote:
Ambrish, the % transmittance is a function of concentration o= f a sample so the calculation cannot give you that.

Cheers,

Flick

_______________
William F. Coleman
Profess= or of Chemistry
Wellesley College
Wellesl= ey MA 02481

= www= .wellesley.edu/Chemistry/colemanw.html
www.= flicksstuff.com/photos/pictures.html new galleries coming soon




On Tue, Sep 4, 2012 at 6:44 AM, AMB= RISH KUMAR SRIVASTAVA ambrishphysics---gmail.com <owner-chemistry(= !)ccl.net> wrote:

Sent to CCL by: "AMBRISH KUMAR SRIVASTAVA" [ambrishphysics[#]gmail.com]
respected all,
Is there any way to get IR spectrum with %Transmittance Vs wavenumber in Ga= ussian 03 w ? In fact, I already have that with intensity Vs wavenumber but= don't know how to convert it? is there any additional software to do t= his job? Please help and suggest me.
I am very sorry for this naive problem.
Thanking you all!
Ambrish K. Srivastava
=A0ambrishphysics^gmail.com<= /a>



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY(!)ccl.net or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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--
Ambrish K. Srivastava
CSIR Junior Research FellowDepartment of Physics
University of Lucknow
Lucknow, India-226007


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