CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high



 

Dear Micaela and others!

The f-sum rule may be stated as follows:

 

The sum of all oscillator strengths, f(0,n), from a state |0> to all other states |n> obeys the sum rule SUMMA(n) f(0,n) = N

 

--

>  f(0,n) = N

--

n#0

 

where N is the total number of electrons in the system (also called the Thomas-Reiche-Kuhn sum rule).

 

This formulation is taken from Poul Joergensen & Jens Oddershede: "Problems in quantum chemistry", Addison-Wesley, Massachusetts, USA, 1983. Hence, the f-value for an electronic transition is not limited to magnitudes below or equal to unity, it may increase unity. As a matter of fact, it frequently does. For example, the experimental oscillator strength for the first transition in all-trans beta-carotene is equal to f = 2.7. This is the value obtained by integration over the absorption band in hexane with maximum at 22200 cm-1 and eps = 139400 (http://omlc.ogi.edu/spectra/PhotochemCAD), yielding f = 4.32E-9 * INT[eps(nu)dnu] = 2.73. For the extremely strong band with maximum at 44800 cm-1 and eps = 1.1E6, integration yields f > 7.

 

Yours, Jens >--<

 

 

  ------------------------------------------------------

  JENS SPANGET-LARSEN         Office:      +45 4674 2710

  Dept. of Science (18.1)     Fax:         +45 4674 3011

  Roskilde University         Mobile:      +45 2320 6246

  P.O.Box 260                 E-Mail:     spanget---ruc.dk

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From: owner-chemistry+spanget==ruc.dk---ccl.net [mailto:owner-chemistry+spanget==ruc.dk---ccl.net] On Behalf Of Hao-Bo Guo guohaobo()gmail.com
Sent: 11. december 2013 19:03
To: Jens Spanget-Larsen
Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high

 

"the sum of the oscillator strengths from one sub-state to all other states is equal to the total number of electrons N"

My understanding is the sum of oscillator strengths equals to the number of electron(s) excited, which is 1, for single electron excitation calculations w/ TDDFT.

Hao-Bo

 

On Wed, Dec 11, 2013 at 10:03 AM, Jens Spanget-Larsen spanget]=[ruc.dk <owner-chemistry!=cl.net> wrote:


Dear Micaela,

According to "IUPAC Glossary of terms used in photochemistry, 3rd Edition, 2005", the oscillator strength f is defined as:

f = (8*pi^2*m*c*nu)/(3*e^2*h) G * M^2

where m is the mass of the electron, c is the velocity of light, nu is the wavenumber, e is the elementary charge, and h is the Planck constant. G is the degeneracy of the final state, and M is the transition moment vector. Formally, there is no upper limit to nu and the length of M, and there is thus no reason why the magnitude of f should not increase unity (however, according to the Thomas-Reiche-Kuhn sum rule, the sum of the oscillator strengths from one sub-state to all other states is equal to the total number of electrons N).

Yors, Jens >--<

P.S. Experimentally, f is determined by integration over the entire absorption band-width of the molar decadic absorption coefficient eps(nu), f = INT[eps(nu)dnu].

  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:      +45 4674 2710
  Dept. of Science (18.1)     Fax:         +45 4674 3011
  Roskilde University         Mobile:      +45 2320 6246
  P.O.Box 260                 E-Mail:     spanget#,#ruc.dk<mailto:spanget#,#ruc.dk>
  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
  ------------------------------------------------------

> From: owner-chemistry+spanget==ruc.dk#,#ccl.net [mailto:owner-chemistry+spanget==ruc.dk#,#ccl.net] On Behalf Of Micaela Matta micaela.matta2+/-unibo.it
Sent: 11. december 2013 09:29
To: Jens Spanget-Larsen
Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high

Dear Jens,
I thught it to be unreasonable because oscillator strength must be less or equal than one, and this had never happened to me before.
Thank you very much to all of you!
Micaela

2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com<http://gmail.com> <owner-chemistry..ccl.net<mailto:owner-chemistry..ccl.net>>
Dear Micaela,
    The oscillator strength you are getting using CAM-B3LYp, or for that matter many other functionals that I too have checked with, such f>1 results come.
As far as I know, it is because of the fact that the oscillator strengths are not normalized, so that is why they come as greater than 1 value.

Thanks and regards,
Somanand Sanyal









*****************
Regards,
Somananda Sanyal.
Theoretical Sciences Unit,
JNCASR, Bangalore.

On Wed, Dec 11, 2013 at 4:23 AM, Jens Spanget-Larsen spanget,+,ruc.dk<http://ruc.dk> <owner-chemistry],[ccl.net<mailto:owner-chemistry],[ccl.net>> wrote:

Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk<http://ruc.dk>]

Dear Micaela,
why do you think that an oscillator strength f = 2.7 is unphysical? This is certainly a large value, but it is not necessarily unreasonable. With TD-PBE1PBE/6-31+G*, we obtained f = 2.2  for the first optically allowed electronic transition in the D2d conformation of diphenyldiacetylene, see Thulstrup et al., PCCP 13, 16168-16174 (2011).
Jens >--<

  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:      +45 4674 2710<tel:%2B45%204674%202710>
  Dept. of Science (18.1)     Fax:         +45 4674 3011<tel:%2B45%204674%203011>
  Roskilde University         Mobile:      +45 2320 6246<tel:%2B45%202320%206246>
  P.O.Box 260                 E-Mail:     spanget{=}ruc.dk<http://ruc.dk>
  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
  ------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget==ruc.dk<http://ruc.dk>{=}ccl.net<http://ccl.net> [owner-chemistry+spanget==ruc.dk<http://ruc.dk>{=}ccl.net<http://ccl.net>] p&#229; vegne af micaela matta micaela.matta2 .. unibo.it<http://unibo.it> [owner-chemistry{=}ccl.net<http://ccl.net>]
Sendt: 10. december 2013 17:05
Til: Jens Spanget-Larsen
Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high

Sent to CCL by: "micaela  matta" [micaela.matta2 .. unibo.it<http://unibo.it>]
Dear CCL suscribers,

I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6-
311G*. The first excited state has the correct energy compared to experimental
results, but I obtained an unphysical f=2.7206!! How can I make sense of this
result?
Thanks

Micaelahttp-:-//www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt<http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp:/www.ccl.net/chemistry/sub_unsub.shtmlhttp:/www.ccl.net/spammers.txt>


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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D">Dear Micaela,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D"><o:p>&nbsp;</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D">According to &#8220;IUPAC Glossary of terms used in photochemistry, 3rd Edition, 2005&#8221;, the oscillator strength f is defined as:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D"><o:p>&nbsp;</o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D">f = (8*pi^2*m*c*nu)/(3*e^2*h) G * M^2
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D"><o:p>&nbsp;</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D">where m is the mass of the electron, c is the velocity of light, nu is the wavenumber, e is the elementary charge, and h is the Planck constant. G is the
 degeneracy of the final state, and M is the transition moment vector. Formally, there is no upper limit to nu and the length of M, and there is thus no reason why the magnitude of f should not increase unity (however, according to the Thomas-Reiche-Kuhn sum
 rule, the sum of the oscillator strengths from one sub-state to all other states is equal to the total number of electrons N).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D"><o:p>&nbsp;</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D">Yors, Jens &gt;--&lt;<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D">P.S. Experimentally, f is determined by integration over the entire absorption band-width of the molar decadic absorption coefficient eps(nu), f = INT[eps(nu)dnu].<o:p></o:p></span></p>
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</span><span lang="EN-GB" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D">------------------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D">&nbsp; JENS SPANGET-LARSEN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Office:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 4674 2710<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D">&nbsp; Dept. of Science (18.1)&nbsp;&nbsp;&nbsp;&nbsp; Fax:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 4674 3011<o:p></o:p></span></p>
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</span><span style="font-size:10.0pt;font-family:&quot;Courier New&quot;;color:#1F497D">DK-4000 Roskilde, Denmark&nbsp;&nbsp;
<a href="" href="http://www.ruc.dk/~spanget" target="_blank">http://www.ruc.dk/~spanget">http://www.ruc.dk/~spanget</a><o:p></o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:&quot;Tahoma&quot;,&quot;sans-serif&quot;">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:&quot;Tahoma&quot;,&quot;sans-serif&quot;"> owner-chemistry&#43;spanget==ruc.dk#,#ccl.net [mailto:owner-chemistry&#43;spanget==ruc.dk#,#ccl.net]
<b>On Behalf Of </b>Micaela Matta micaela.matta2&#43;/-http://unibo.it" target="_blank">unibo.it<br>
<b>Sent:</b> 11. december 2013 09:29<br>
<b>To:</b> Jens Spanget-Larsen<br>
<b>Subject:</b> CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high<o:p></o:p></span></p>
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<p class="MsoNormal">Dear Jens,<o:p></o:p></p>
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<p class="MsoNormal">I thught it to be unreasonable because oscillator strength must be less or equal than one, and this had never happened to me before.
<o:p></o:p></p>
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<p class="MsoNormal">Thank you very much to all of you!<o:p></o:p></p>
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<p class="MsoNormal">Micaela<o:p></o:p></p>
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<p class="MsoNormal">2013/12/11 Somananda Sanyal somananda.sanyal]|[<a href="" href="http://gmail.com" target="_blank">http://gmail.com">gmail.com</a> &lt;<a href="" href="mailto:owner-chemistry..ccl.net">owner-chemistry..ccl.net" target="_blank">owner-chemistry..ccl.net</a>&gt;<o:p></o:p></p>
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<p class="MsoNormal">Dear&nbsp;Micaela,<o:p></o:p></p>
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<p class="MsoNormal">&nbsp; &nbsp; The oscillator strength you are getting using CAM-B3LYp, or for that matter many other functionals that I too have checked with, such f&gt;1 results come.<o:p></o:p></p>
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<p class="MsoNormal">As far as I know, it is because of the fact that the oscillator strengths are not normalized, so that is why they come as greater than 1 value.<o:p></o:p></p>
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<p class="MsoNormal">Thanks and regards,<o:p></o:p></p>
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<p class="MsoNormal">Somanand Sanyal<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:&quot;Tahoma&quot;,&quot;sans-serif&quot;;color:#999999">Regards,</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:&quot;Tahoma&quot;,&quot;sans-serif&quot;;color:#999999">Somananda Sanyal.<br>
Theoretical Sciences Unit,<br>
JNCASR, Bangalore.</span><o:p></o:p></p>
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<p class="MsoNormal">On Wed, Dec 11, 2013 at 4:23 AM, Jens Spanget-Larsen spanget,&#43;,<a href="" href="http://ruc.dk" target="_blank">http://ruc.dk" target="_blank">ruc.dk</a> &lt;<a href="" href="mailto:owner-chemistry">owner-chemistry],[ccl.net" target="_blank">owner-chemistry],[ccl.net</a>&gt; wrote:<o:p></o:p></p>
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Sent to CCL by: Jens Spanget-Larsen [spanget[]<a href="" href="http://ruc.dk" target="_blank">http://ruc.dk" target="_blank">ruc.dk</a>]<br>
<br>
Dear Micaela,<br>
why do you think that an oscillator strength f = 2.7 is unphysical? This is certainly a large value, but it is not necessarily unreasonable. With TD-PBE1PBE/6-31&#43;G*, we obtained f = 2.2 &nbsp;for the first optically allowed electronic transition in the D2d conformation
 of diphenyldiacetylene, see Thulstrup et al., PCCP 13, 16168-16174 (2011).<br>
Jens &gt;--&lt;<br>
<br>
&nbsp; ------------------------------------------------------<br>
&nbsp; JENS SPANGET-LARSEN &nbsp; &nbsp; &nbsp; &nbsp; Office: &nbsp; &nbsp; &nbsp;<a href="" href="tel:%2B45%204674%202710">tel:%2B45%204674%202710" target="_blank">&#43;45 4674 2710</a><br>
&nbsp; Dept. of Science (18.1) &nbsp; &nbsp; Fax: &nbsp; &nbsp; &nbsp; &nbsp; <a href="" href="tel:%2B45%204674%203011">tel:%2B45%204674%203011" target="_blank">
&#43;45 4674 3011</a><br>
&nbsp; Roskilde University &nbsp; &nbsp; &nbsp; &nbsp; Mobile: &nbsp; &nbsp; &nbsp;<a href="" href="tel:%2B45%202320%206246">tel:%2B45%202320%206246" target="_blank">&#43;45 2320 6246</a><br>
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&nbsp; DK-4000 Roskilde, Denmark &nbsp; <a href="" href="http://www.ruc.dk/~spanget" target="_blank">http://www.ruc.dk/~spanget" target="_blank">
http://www.ruc.dk/~spanget</a><br>
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Fra: owner-chemistry&#43;spanget==<a href="" href="http://ruc.dk" target="_blank">http://ruc.dk" target="_blank">ruc.dk</a>{=}<a href="" href="http://ccl.net" target="_blank">http://ccl.net" target="_blank">ccl.net</a> [owner-chemistry&#43;spanget==<a href="" href="http://ruc.dk" target="_blank">http://ruc.dk" target="_blank">ruc.dk</a>{=}<a href="" href="http://ccl.net" target="_blank">http://ccl.net" target="_blank">ccl.net</a>]
 p&amp;#229; vegne af micaela matta micaela.matta2 .. <a href="" href="http://unibo.it" target="_blank">http://unibo.it" target="_blank">
unibo.it</a> [owner-chemistry{=}<a href="" href="http://ccl.net" target="_blank">http://ccl.net" target="_blank">ccl.net</a>]<br>
Sendt: 10. december 2013 17:05<br>
Til: Jens Spanget-Larsen<br>
Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high<br>
<br>
Sent to CCL by: &quot;micaela &nbsp;matta&quot; [micaela.matta2 .. <a href="" href="http://unibo.it" target="_blank">http://unibo.it" target="_blank">
unibo.it</a>]<br>
Dear CCL suscribers,<br>
<br>
I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6-<br>
311G*. The first excited state has the correct energy compared to experimental<br>
results, but I obtained an unphysical f=2.7206!! How can I make sense of this<br>
result?<br>
Thanks<br>
<br>
Micaelahttp://<a href="" href="http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp:/www.ccl.net/chemistry/sub_unsub.shtmlhttp:/www.ccl.net/spammers.txt" target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp:/www.ccl.net/chemistry/sub_unsub.shtmlhttp:/www.ccl.net/spammers.txt" target="_blank">www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt</a><br>
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--

Hao-Bo Guo

BCMB Department

University of Tennessee Knoxville

Plant Systems Biology Group

Oak Ridge National Laboratory

865-803-4432; guoh1!=rnl.gov