From owner-chemistry@ccl.net Mon Nov  5 11:58:01 2018
From: "Julien Bloino julien.bloino]_[gmail.com" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL:G: Low-progression Franck-Condon transitions
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Date: Mon, 05 Nov 2018 15:44:39 +0000
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Sent to CCL by: "Julien Bloino" [julien.bloino/./gmail.com]
A progression of 87% is good; this means that the most significant 
transitions have been included in the spectrum.
The "final spectrum" reported by GaussView is the correct one.  Gaussian 
prints in the output file a list of the "most important" transitions (by 
default, all transitions, which contribute to at least 1% of the total 
intensity).  GaussView takes this list of transitions and broadens each 
peak (the "reported transitions").  This is a feature specific to 
GaussView.  It can provide a visual aid in assessing the contribution of 
a given transition or a set of transitions to the overall band-shape or 
a specific band.  The difference between the two spectra show the weight 
of low-intensity peaks to the overall intensity.  This is indirectly a 
measure of the mode mixing, since a larger mode mixing tends to produce 
a higher number low-intensity transitions and so the two spectra will 
drift apart.  Since the contributions from the vibronic transitions are 
additivie in one-photon absorption (the default, I assume what you did) 
or emission, then the spectrum obtained from the reported transitions 
should always be lower than the final spectrum (what you saw from my 
understanding), and equal if all significant transitions are reported.

Best regards,

Julien Bloino

------ Original Message ------
> From: "tianxiaohui|-|zju.edu.cn" <owner-chemistry- -ccl.net>
To: "Bloino, Julien " <julien.bloino- -gmail.com>
Sent: 2018-11-04 15:04:53
Subject: CCL:G: Low-progression Franck-Condon transitions

>
>Sent to CCL by: tianxiaohui..zju.edu.cn
>dear Dr Julien，
>
>Thank you. Your explanations are very helpful.
>
>I am confused by the TI results showed in GaussView. I can find two 
>spectra there，one is directly broadened from the sticks (legend: 
>Spectrum from reported transitions). But the second one (legend: The 
>final spectrum), also the one printed in Gaussian output file, usually 
>has higher 0-1 0-2 peaks than the other. I 'd like to know the 
>difference and which should I use？
>By the way, the convergence of my TI result is 86.7%, is this value 
>acceptable?
>Thanks a lot.
>
>Best regards.
>
>>from Tian.
>
>
>>-----原始邮件-----
>>发件人: "Julien Bloino julien.bloino~!~gmail.com" 
>><owner-chemistry]=[ccl.net>
>>发送时间: 2018-11-02 05:08:07 (星期五)
>>收件人: "Tian, Xiaohui " <tianxiaohui]=[zju.edu.cn>
>>抄送:
>>主题: CCL:G: Low-progression Franck-Condon transitions
>>
>>
>>Sent to CCL by: "Julien Bloino" [julien.bloino:_:gmail.com]
>>Dear Dr. Krämer,
>>
>>As commented by Dr. Götze, the likely reason for the small progression
>>is a significant shift of one or more modes.
>>The keywords are for G16 and should be inserted in the `ReadFCHT`
>>section (Freq=ReadFCHT).
>>You can see the shift vector with
>>`Print=Matrix=K`
>>Depending on the symmetry and the structural changes, you may improve
>>the convergence by increasing the maximum number of quanta for the
>>overtones (MaxC1) and 2-modes combinations (MaxC2):
>>`Prescreening=(MaxC1=20,MaxC2=13)` (those are the default values.)
>>This is rarely sufficient to fix the convergence issue and you may 
>>want
>>to check the presence of low-frequency large amplitude modes (large
>>shift of low-energy modes) and potentially exclude them as they are
>>poorly treated with this model.
>>You can do them with:
>>`RedDim=Block`
>>followed by the list of modes to exclude (the reference state is the
>>lower state, so you will have to list the modes to exclude from the
>>initial state, compatible with the definition of the shift vector K).
>>Note that Gaussian will try to build a consistent set of modes (same
>>number in each state) to exclude from the vibronic treatment. It has a
>>safety check to stop if too many modes are selected this way compared 
>>to
>>the initial list. You can force it by changing the value of
>>`RedDim=BlockTol`
>>The definition of the set of modes to exclude is based on the 
>>Duschinsky
>>matrix, which can be printed with,
>>`Print=Matrix=J` (we generally always print both J and K with
>>`Print=Matrix=JK`)
>>Be careful in the truncation as the model system obtained this way may
>>not be representative of the full system anymore.
>>
>>To obtain a fully converged spectrum, you can use the time-dependent
>>formalism instead of the sum-over-states one (the default in this 
>>case)
>>with the option
>>`TimeDependent`
>>I would recommend to use first TI to setup your protocol (trying the
>>options described above) and once a sufficient convergence is reached,
>>use TD to obtain the full band-shape. Indeed, the breakdown of the
>>Franck-Condon approximation has a direct impact on a TI calculations
>>(low and slow convergence) but is difficult to detect within the TD
>>framework (the spectrum is always fully converged by definition).
>>
>>Regarding ForcePrtSpectrum, the option (and all "advanced" options) is
>>still there but I chose not to document it as it is a double-edged 
>>sword
>>and could be misinterpreted. There are technically 2 separate checks 
>>but
>>the one you mention will not be helpful in your case (at least in a
>>first time).
>>- the first test is on the overall convergence after 2-modes
>>combinations. If it is below 20% (which is the case here), Gaussian 
>>will
>>stop. You can override this with
>>`Advanced=ForceFCCalc`
>>- the second test is at the end of the calculations, before printing 
>>the
>>spectrum. If the progression is below 50%, the spectrum is not 
>>printed.
>>You can override this with
>>`Advanced=ForcePrtSpectrum`
>>
>>Regarding the description of the potential energy surfaces, Gaussian
>>supports AdiabaticHessian (AH, the default), AdiabaticShift (AS),
>>VerticalHessian (VH, also noted VFC) and VerticalGradient (VG, aka LCM
>>or IMDHO). From my understanding, a behavior similar to IMDHO-FA would
>>be obtained in Gaussian with
>>`VerticalHessian DataMod=Duschinsky=Identity`
>>Simplified models (like VG) should be used with care. While it is 
>>easier
>>to reach convergence with them, they can also misrepresent the actual
>>system, leading to incorrect spectra. The validity of such 
>>approximation
>>will depend on your system.
>>
>>I hope this will answer your questions regarding the progression and
>>keywords.
>>
>>Best regards,
>>
>>Julien Bloino
>>
>>------ Original Message ------
>> > From: "Tobias Kraemer Tobias.Kraemer!A!mu.ie" 
>><owner-chemistry],[ccl.net>
>>To: "Bloino, Julien " <julien.bloino],[gmail.com>
>>Sent: 2018-10-30 03:36:55
>>Subject: CCL:G: Low-progression Franck-Condon transitions
>>
>> >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
>> >
>> >
>> >-= This is automatically added to each message by the mailing script
>> >=-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_DB7PR02MB40905EFC8A6B3A0AA05CCEBE8BCC0DB7PR02MB4090eurp_
>> >Content-Type: text/html; charset="iso-8859-1"
>> >Content-Transfer-Encoding: quoted-printable
>> >
>> ><html>
>> ><head>
>> ><meta http-equiv="Content-Type" content="text/html;
>> >charset=iso-8859-1">
>> ><style type="text/css" style="display:none;"><!-- P
>> >{margin-top:0;margin-bottom:0;} --></style>
>> ></head>
>> ><body dir="ltr">
>> ><div id="divtagdefaultwrapper"
>> >style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;"
>> >dir="ltr">
>> ><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&nbsp;state
>> >of this ZnPc complex&nbsp;differ (not too a large extend, but 
>>obviously
>> >enough). The ground state is planar with D4h symmetry, while the
>> >structure of the&nbsp;(1st)&nbsp;excited state converges to a
>> >C2v-symmetric geometry (consistent with literature J. Chem. Phys.,
>> >2015,
>> >142, 094310). In fact the white paper by Barone
>> >&quot;Vibrationally-excited states in Gaussian09&quot; 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&nbsp;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,&nbsp;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">&nbsp; &nbsp;</p>
>> ><p style="margin-top:0;margin-bottom:0"><br>
>> ></p>
>> ><div id="Signature">
>> ><div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; 
>>color:
>> >rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, Helvetica,
>> >EmojiFont, &quot;Apple Color Emoji&quot;, &quot;Segoe UI Emoji&quot;,
>> >NotoColorEmoji, &quot;Segoe UI Symbol&quot;, &quot;Android 
>>Emoji&quot;,
>> >EmojiSymbols;">
>> ><p class="x_MsoNormal" style="margin:0cm 0cm 0.0001pt; 
>>font-size:12pt;
>> >font-family:&quot;Times New Roman&quot;,serif; color:rgb(33,33,33)">
>> ><span style="font-size:9pt;
>> >font-family:Arial,sans-serif,serif,EmojiFont;
>> >color:rgb(35,31,32)"><b>Dr Tobias Krämer</b></span></p>
>> ><p class="x_MsoNormal" style="margin:0cm 0cm 0.0001pt; 
>>font-size:12pt;
>> >font-family:&quot;Times New Roman&quot;,serif; color:rgb(33,33,33)">
>> ><span style="color:rgb(35,31,32);
>> >font-family:Arial,sans-serif,serif,EmojiFont; font-size:9pt">Lecturer
>> >in Inorganic Chemistry</span><br>
>> ></p>
>> ><p class="x_MsoNormal" style="margin:0cm 0cm 0.0001pt; 
>>font-size:12pt;
>> >font-family:&quot;Times New Roman&quot;,serif; color:rgb(33,33,33)">
>> ><span style="color:rgb(35,31,32);
>> >font-family:Arial,sans-serif,serif,EmojiFont; 
>>font-size:9pt">Department
>> >of Chemistry</span></p>
>> ><p class="x_MsoNormal" style="margin:0cm 0cm 0.0001pt; 
>>font-size:12pt;
>> >font-family:&quot;Times New Roman&quot;,serif; color:rgb(33,33,33)">
>> ><span style="font-size:9pt;
>> >font-family:Arial,sans-serif,serif,EmojiFont;
>> >color:rgb(35,31,32)">Maynooth University&nbsp;</span></p>
>> ><p class="x_MsoNormal" style="margin:0cm 0cm 0.0001pt; 
>>font-size:12pt;
>> >font-family:&quot;Times New Roman&quot;,serif; color:rgb(33,33,33)">
>> ><b style="font-size:12pt"><span
>> >style="font-family:Arial-BoldMT,serif,EmojiFont;
>> >color:rgb(35,31,32)"><img class="EmojiInsert" width="145" height="89"
>> >id="x_Picture_x0020_1" alt="Maynooth University PNG Trans"
>> >style="width:1.5104in; height:0.927in" data-outlook-trace="F:0|T:1"
>> >src="cid:image004.png|-|01D35E2B.48797380"></span></b><br>
>> ></p>
>> ><p class="x_MsoNormal" style="margin:0cm 0cm 0.0001pt; 
>>font-size:12pt;
>> >font-family:&quot;Times New Roman&quot;,serif; color:rgb(33,33,33)">
>> ><span style="font-size:9pt;
>> >font-family:Arial,sans-serif,serif,EmojiFont;
>> >color:rgb(35,31,32)">Maynooth University, Maynooth, Co. Kildare,
>> >Ireland.</span></p>
>> ><p class="x_MsoNormal" style="margin:0cm 0cm 0.0001pt; 
>>font-size:12pt;
>> >font-family:&quot;Times New Roman&quot;,serif; color:rgb(33,33,33)">
>> ><b style="font-size:12pt"><span style="font-size:9pt;
>> >font-family:Arial,sans-serif,serif,EmojiFont;
>> >color:rgb(35,31,32)">E:&nbsp;</span></b><span style="font-size:9pt;
>> >font-family:Arial,sans-serif,serif,EmojiFont;
>> >color:rgb(35,31,32)">tobias.kraemer|-|mu.ie&nbsp;<b>T</b><b>:</b>&nbsp;&#43;353
>> >(0)1 474 7517</span></p>
>> ><p style="font-family:Calibri,Arial,Helvetica,sans-serif,&quot;Apple
>> >Color Emoji&quot;,&quot;Segoe UI 
>>Emoji&quot;,NotoColorEmoji,&quot;Segoe
>> >UI Symbol&quot;,&quot;Android Emoji&quot;,EmojiSymbols">
>> ><i><span style="font-size:10pt;
>> >font-family:Cambria,serif,serif,EmojiFont"></span></i></p>
>> ></div>
>> ></div>
>> ></div>
>> ><hr style="display:inline-block;width:98%" tabindex="-1">
>> ><div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif"
>> >style="font-size:11pt" color="#000000"><b>From:</b>
>> >owner-chemistry&#43;tobias.kraemer==mu.ie|-|ccl.net
>> >&lt;owner-chemistry&#43;tobias.kraemer==mu.ie|-|ccl.net&gt; on behalf
>> >of Jan Götze jgoetze[]zedat.fu-berlin.de
>> >&lt;owner-chemistry|-|ccl.net&gt;<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>
>> ><div>&nbsp;</div>
>> ></div>
>> ><div class="BodyFragment"><font size="2"><span 
>>style="font-size:11pt;">
>> ><div class="PlainText"><br>
>> >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>
>> >&gt; Sent to CCL by: &quot;Tobias&nbsp; Kraemer&quot;
>> >[tobias.kraemer_._mu.ie]<br>
>> >&gt; Hello everyone,<br>
>> >&gt;<br>
>> >&gt; I am interested in calculating vibrationally-resolved spectra in
>> >G16. The<br>
>> >&gt; molecule in question is a phthalocyanine (pc) complex. I've
>> >followed the<br>
>> >&gt; protocol detailed in the whitepaper by Barone et al., however in
>> >the<br>
>> >&gt; final step (generating the spectrum) an error occurs:<br>
>> >&gt;<br>
>> >&gt;<br>
>> >&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
>> >==================================================<br>
>> >&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
>> >Calculations of Band Intensities<br>
>> >&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
>> >==================================================<br>
>> >&gt;<br>
>> >&gt;&nbsp;&nbsp; -- To: vibronic fundamental state --<br>
>> >&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Spectrum
>> >progression:&nbsp;&nbsp;&nbsp; 0.06%<br>
>> >&gt;<br>
>> >&gt;&nbsp;&nbsp; -- To: single overtones --<br>
>> >&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Spectrum
>> >progression:&nbsp;&nbsp;&nbsp; 0.71%<br>
>> >&gt;<br>
>> >&gt;&nbsp;&nbsp; -- To: combinations of&nbsp; 2 simultaneously 
>>excited
>> >modes --<br>
>> >&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Spectrum
>> >progression:&nbsp;&nbsp;&nbsp; 4.14%<br>
>> >&gt;<br>
>> >&gt;&nbsp;&nbsp; ERROR: Low progression after class 2. Total
>> >convergence =&nbsp; 4.1%.<br>
>> >&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; The 
>>vibronic
>> >spectrum will likely be unreliable. Stopping.<br>
>> >&gt;<br>
>> >&gt; The whitepaper provides some possible causes, but I'd like to 
>>ask
>> >for<br>
>> >&gt; some expert opinions here on CCL nonetheless. In the excited
>> >state<br>
>> >&gt; optimisation I have included 6 states, of which the gradients 
>>for
>> >the<br>
>> >&gt; first one are to be followed [TD=(Read,NStates=6,Root=1)].<br>
>> >&gt; There are a good number of keywords listed on the Gaussian16
>> >webpage that<br>
>> >&gt; relate to this type of calculation, and I'd appreciate some
>> >guidance on<br>
>> >&gt; the above issue and possible ways around it.<br>
>> >&gt;<br>
>> >&gt; Thanks for your help, as always much appreciated.<br>
>> >&gt;<br>
>> >&gt; Kind regards,<br>
>> >&gt;<br>
>> >&gt; Tobias<br>
>> ><br>
>> ><br>
>> >-= This is automatically added to each message by the mailing script
>> >=-<br<br=<br<br>
>> ><br<br>
>> >&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <a
>> >href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>
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From owner-chemistry@ccl.net Mon Nov  5 14:30:00 2018
From: "Eric H non ricouhenon#,#gmail.com" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL: New Chemistry Software: IGMPlot
Message-Id: <-53539-181105141222-3376-dxG0SYfy1v4pSbDzcSL/Cw*o*server.ccl.net>
X-Original-From: "Eric  H  non" <ricouhenon,gmail.com>
Date: Mon, 5 Nov 2018 14:12:21 -0500


Sent to CCL by: "Eric  H  non" [ricouhenon-*-gmail.com]
Dear Colleagues,

We are pleased to announce the new IGMPlot release 2.4, which is available for download at http://igmplot.univ-reims.fr  .
For more details please refer to the online DOC. It provides chemists with a visual analysis of covalent and non-covalent interactions
(apologies for any possible cross-posting).

IGMPlot is an implementation of the IGM / NCI approach using either promolecular density or an electron density obtained
> from wave-function calculations (wfn) for detecting and plotting interactions. A very attractive  feature of the IGM model is to
provide an uncoupling workflow that automatically extracts the interaction signature between user-selected groups of atoms.

Both the IGM and NCI results are given by IGMPlot.


New Features:
------------------

- the IGM approach has been extended to a quantum mechanics description (wfn);
  this extends the range of applicability to organic chemistry, inorganic, chemical reactivity, 

- the uncoupling scheme has been extended to quantum mechanics description (wfn)

- the promolecular electron density computation is now available to atoms of periods 1,2,3,4.


New ONLINE webServer :
-------------------------------

A new possibility is to use the online portal to submit IGM / NCI jobs  (access granted upon request)

-----> https://romeolab.univ-reims.fr

and to glimpse first-hand IGMPlot in a simple and rapid way.

Kind regards.

Eric Hnon

=====================================
Pr Eric Hnon
ICMR (Institut de Chimie Molculaire de Reims)
Groupe Biomolcules : Synthse et Mcanismes d'Action
UMR CNRS 7312
Universit de Reims Champagne-Ardenne
51687 Reims Cedex 2 BP 39
FRANCE
eric.henon(0)univ-reims.fr
=====================================


From owner-chemistry@ccl.net Mon Nov  5 18:02:00 2018
From: "Tian Lu sobereva[*]sina.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: New Chemistry Software: IGMPlot
Message-Id: <-53540-181105175952-19125-OAAuWJa7i64P8XImzL1jkA++server.ccl.net>
X-Original-From: "Tian   Lu" <sobereva|a|sina.com>
Date: Mon, 5 Nov 2018 17:59:50 -0500


Sent to CCL by: "Tian   Lu" [sobereva%%sina.com]
I am happy to known that the new version IGMplot has been released and become more powerful.

The IGM method is needed very useful for revealing weak interactions, it is more flexible and has better graphical effect than the popular NCI method. I would like to let colleagues know that due to importance of the IGM method, it has also been efficiently implemented in my code Multiwfn (http://sobereva.com/multiwfn) since version 3.5, which should be a good alternative to IGMplot. Currently only promolecular approximation version of IGM is supported, built-in atomic density for all elements in the periodic table is available. The wavefunction form of IGM has not been supported yet, in this case the IGMplot should be the only choice. In addition, all relevant methods, including the DORI method, full form and promolecular approximation version of NCI method, as well as average NCI method had been supported by Multiwfn since long time ago. Interested users could consult examples in Section 4.20 of the latest version of the manual.

Best regards,

Dr. Tian Lu

----- Original Message -----
> From: "Eric H non ricouhenon#,#gmail.com" <owner-chemistry^-^ccl.net>
To: "Lu, Tian " <sobereva^-^sina.com>
Subject: CCL: New Chemistry Software: IGMPlot
Date: 2018-11-06 04:46


Sent to CCL by: "Eric H non" [ricouhenon-*-gmail.com]
Dear Colleagues,
We are pleased to announce the new IGMPlot release 2.4, which is available for download at http://igmplot.univ-reims.fr .
For more details please refer to the online DOC. It provides chemists with a visual analysis of covalent and non-covalent interactions
(apologies for any possible cross-posting).
IGMPlot is an implementation of the IGM / NCI approach using either promolecular density or an electron density obtained
> from wave-function calculations (wfn) for detecting and plotting interactions. A very attractive feature of the IGM model is to
provide an uncoupling workflow that automatically extracts the interaction signature between user-selected groups of atoms.
Both the IGM and NCI results are given by IGMPlot.