CCL:G: Low-progression Franck-Condon transitions
- From: Tobias Kraemer <Tobias.Kraemer^mu.ie>
- Subject: CCL:G: Low-progression Franck-Condon transitions
- Date: Tue, 30 Oct 2018 02:36:55 +0000
Dear Jan,
thanks for your reply. Sorry for being so unspecific in my post, I thought this
was a more generic error that could be solved more easily. You are right about
the fact that the geometries of the ground and excited state of this ZnPc
complex differ (not too a large extend, but obviously enough). The ground state
is planar with D4h symmetry, while the structure of the (1st) excited state
converges to a C2v-symmetric geometry (consistent with literature J. Chem.
Phys., 2015, 142, 094310). In fact the white paper by Barone
"Vibrationally-excited states in Gaussian09" mentions the distortion
of the excited state geometry away from a planar geometry in the ground state
can cause problems (and FC does not apply). However, since the aforementioned
paper in J. Chem. Phys. presents a FC spectrum, I believe that it must still be
possible to generate the spectrum, and find a way around this issue. I should
also mention that by visual inspection the excited state geometry is not hugely
different from the ground state (but obviously large enough to cause a problem).
It seems in G09 one could force the plot of a spectrum nonetheless, via
FORCEPRTSPECTRUM. My question was also regarding a range of other keywords that
might be useful here (MAXBANDS/MAXC1/MAXOVR..). So the question still stands,
since I think it must be possible to solve this issue.
Nonetheless, I might try one of your suggestions as well, thanks for pointing me
in this direction.
Best,
Tobias
Dr Tobias Krämer
Lecturer in Inorganic Chemistry
Department of Chemistry
Maynooth University
[Maynooth University PNG Trans]
Maynooth University, Maynooth, Co. Kildare, Ireland.
E: tobias.kraemer() mu.ie T: +353 (0)1 474 7517
________________________________
> From: owner-chemistry+tobias.kraemer==mu.ie() ccl.net
<owner-chemistry+tobias.kraemer==mu.ie() ccl.net> on behalf of Jan
Götze jgoetze[]zedat.fu-berlin.de <owner-chemistry() ccl.net>
Sent: Saturday, October 27, 2018 4:25:23 PM
To: Tobias Kraemer
Subject: CCL:G: Low-progression Franck-Condon transitions
Sent to CCL by: =?UTF-8?Q?Jan_G=c3=b6tze?= [jgoetze##zedat.fu-berlin.de]
Dear Tobias,
the data you provided only allow for limited analysis why your proble
occurs. In case you did not do any errors in preparation of your two
excited states, it appears that the minima of ground and excited state
are very distant from each other (such as groups rotating, and/or normal
modes differing strongly between ground and excited state). For a large,
planar, aromatic system like pc this is rather unusual. As such, without
further details on the molecular structure, any additional help can only
be guesswork.
To obtain a preliminary spectrum quickly and often without problems, I
personally would suggest using a vertical TD approach, which might be
available in Gaussian16, or an IMDHO-FA as in ORCA. See for example
doi:10.1021/ct500830a
Cheers,
Jan
Am 26.10.2018 um 12:57 schrieb Tobias Kraemer tobias.kraemer[a]mu.ie:
> Sent to CCL by: "Tobias Kraemer" [tobias.kraemer_._mu.ie]
> Hello everyone,
>
> I am interested in calculating vibrationally-resolved spectra in G16. The
> molecule in question is a phthalocyanine (pc) complex. I've followed the
> protocol detailed in the whitepaper by Barone et al., however in the
> final step (generating the spectrum) an error occurs:
>
>
> ==================================================
> Calculations of Band Intensities
> ==================================================
>
> -- To: vibronic fundamental state --
> Spectrum progression: 0.06%
>
> -- To: single overtones --
> Spectrum progression: 0.71%
>
> -- To: combinations of 2 simultaneously excited modes --
> Spectrum progression: 4.14%
>
> ERROR: Low progression after class 2. Total convergence = 4.1%.
> The vibronic spectrum will likely be unreliable. Stopping.
>
> The whitepaper provides some possible causes, but I'd like to ask for
> some expert opinions here on CCL nonetheless. In the excited state
> optimisation I have included 6 states, of which the gradients for the
> first one are to be followed [TD=(Read,NStates=6,Root=1)].
> There are a good number of keywords listed on the Gaussian16 webpage that
> relate to this type of calculation, and I'd appreciate some guidance on
> the above issue and possible ways around it.
>
> Thanks for your help, as always much appreciated.
>
> Kind regards,
>
> Tobias
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<p style="margin-top:0;margin-bottom:0">Dear Jan,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">thanks for your reply.
Sorry for being so unspecific in my post, I thought this was a more generic
error that could be solved more easily. You are right about the fact that the
geometries of the ground and excited state
of this ZnPc complex differ (not too a large extend, but obviously
enough). The ground state is planar with D4h symmetry, while the structure of
the (1st) excited state converges to a C2v-symmetric geometry
(consistent with literature J. Chem. Phys., 2015,
142, 094310). In fact the white paper by Barone "Vibrationally-excited
states in Gaussian09" mentions the distortion of the excited state
geometry away from a planar geometry in the ground state can cause problems (and
FC does not apply). However, since the
aforementioned paper in J. Chem. Phys. presents a FC spectrum, I believe that
it must still be possible to generate the spectrum, and find a way around this
issue. I should also mention that by visual inspection the excited
state geometry is not hugely different
from the ground state (but obviously large enough to cause a problem). It seems
in G09 one could force the plot of a spectrum nonetheless, via FORCEPRTSPECTRUM.
My question was also regarding a range of other keywords that might be useful
here (MAXBANDS/MAXC1/MAXOVR..).
So the question still stands, since I think it must be possible to solve this
issue.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Nonetheless, I
might try one of your suggestions as well, thanks for pointing me in this
direction.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Best,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Tobias</p>
<p style="margin-top:0;margin-bottom:0">
</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
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<span style="font-size:9pt;
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Krämer</b></span></p>
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<span style="color:rgb(35,31,32);
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Inorganic Chemistry</span><br>
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color="#000000"><b>From:</b>
owner-chemistry+tobias.kraemer==mu.ie() ccl.net
<owner-chemistry+tobias.kraemer==mu.ie() ccl.net> on
behalf of Jan Götze jgoetze[]zedat.fu-berlin.de
<owner-chemistry() ccl.net><br>
<b>Sent:</b> Saturday, October 27, 2018 4:25:23 PM<br>
<b>To:</b> Tobias Kraemer<br>
<b>Subject:</b> CCL:G: Low-progression Franck-Condon
transitions</font>
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Sent to CCL by: =?UTF-8?Q?Jan_G=c3=b6tze?=
[jgoetze##zedat.fu-berlin.de]<br>
Dear Tobias,<br>
<br>
the data you provided only allow for limited analysis why your proble <br>
occurs. In case you did not do any errors in preparation of your two <br>
excited states, it appears that the minima of ground and excited state
<br>
are very distant from each other (such as groups rotating, and/or normal
<br>
modes differing strongly between ground and excited state). For a large,
<br>
planar, aromatic system like pc this is rather unusual. As such, without
<br>
further details on the molecular structure, any additional help can only
<br>
be guesswork.<br>
<br>
To obtain a preliminary spectrum quickly and often without problems, I
<br>
personally would suggest using a vertical TD approach, which might be <br>
available in Gaussian16, or an IMDHO-FA as in ORCA. See for example <br>
doi:10.1021/ct500830a<br>
<br>
Cheers,<br>
Jan<br>
<br>
Am 26.10.2018 um 12:57 schrieb Tobias Kraemer tobias.kraemer[a]mu.ie:<br>
> Sent to CCL by: "Tobias Kraemer"
[tobias.kraemer_._mu.ie]<br>
> Hello everyone,<br>
><br>
> I am interested in calculating vibrationally-resolved spectra in G16.
The<br>
> molecule in question is a phthalocyanine (pc) complex. I've followed
the<br>
> protocol detailed in the whitepaper by Barone et al., however in
the<br>
> final step (generating the spectrum) an error occurs:<br>
><br>
><br>
>
==================================================<br>
>
Calculations of Band Intensities<br>
>
==================================================<br>
><br>
> -- To: vibronic fundamental state --<br>
> Spectrum
progression: 0.06%<br>
><br>
> -- To: single overtones --<br>
> Spectrum
progression: 0.71%<br>
><br>
> -- To: combinations of 2 simultaneously
excited modes --<br>
> Spectrum
progression: 4.14%<br>
><br>
> ERROR: Low progression after class 2. Total
convergence = 4.1%.<br>
>
The vibronic spectrum will likely be unreliable. Stopping.<br>
><br>
> The whitepaper provides some possible causes, but I'd like to ask
for<br>
> some expert opinions here on CCL nonetheless. In the excited
state<br>
> optimisation I have included 6 states, of which the gradients for
the<br>
> first one are to be followed [TD=(Read,NStates=6,Root=1)].<br>
> There are a good number of keywords listed on the Gaussian16 webpage
that<br>
> relate to this type of calculation, and I'd appreciate some guidance
on<br>
> the above issue and possible ways around it.<br>
><br>
> Thanks for your help, as always much appreciated.<br>
><br>
> Kind regards,<br>
><br>
> Tobias<br>
<br>
<br>
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