CCL:G: [EXTERNAL] CCL:G: SCF convergence in G16
- From: Tobias Kraemer <Tobias.Kraemer|mu.ie>
- Subject: CCL:G: [EXTERNAL] CCL:G: SCF convergence in G16
- Date: Wed, 17 Nov 2021 09:28:10 +0000
Dear Igor,
Thanks for following up on the question, and sharing your experiences with this.
A lot of things to try out now, and after re-reading that snippet from the
Gaussian webpage, I think things start to make sense. I think you are quite
right about the convergence settings, it doesn’t seem intuitive to me
(especially when transitioning to G16 from G09), but that’s how
it’s done now apparenty.
Thanks
Tobias
Dr Tobias Krämer
Assistant Professor of Inorganic Chemistry
Department of Chemistry
and Hamilton Institute
Maynooth University
[Diagram Description automatically generated]
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 Igors
Mihailovs igorsm(!)cfi.lu.lv <owner-chemistry:+:ccl.net>
Date: Tuesday, 16 November 2021 at 19:06
To: Tobias Kraemer <Tobias.Kraemer:+:mu.ie>
Subject: [EXTERNAL] CCL:G: SCF convergence in G16
*Warning*
This email originated from outside of Maynooth University's Mail System. Do not
reply, click links or open attachments unless you recognise the sender and know
the content is safe.
Dr. Jensen has already given the actual answer but I wanted to comment that
after some tests I had to conclude that Gaussian 16 indeed does not even
"listen" to SCF(Conver=N) _until You add also SCF=Sleazy _. I tested
plain SCF for a water molecule, no scan. No other IOps documented in the
official guide can make the convergence to untighten: I tried in a monkey
fashion 5/6=4, 5/32=3, 5/82=4, 5/87=4; the only way to get the convergence up to
D-04 was to add SCF=(Conver=2,Sleazy). I don't know why You should keep it twice
the actual value. Maybe this is just the coincidence, maybe has something to do
with what is said on Gaussian's home page:
Conver=N
Sets the SCF convergence criterion to 10-N. SCF convergence requires both
<10-N RMS change in the density matrix and <10-(N-2) maximum change in the
density matrix. Note that the energy change is not used to test convergence;
however, an SCF 10-N RMS density matrix change typically corresponds to a 10-2N
change in energy in atomic units. [..]
Note the N-2.
_________
Yours sincerely,
Igors Mihailovs
Research assistant
Laboratory of Organic Materials
Institute of Solid State Physics
University of Latvia
On 16.11.21 15:24, Frank Jensen frj###chem.au.dk wrote:
Sent to CCL by: Frank Jensen [frj . chem.au.dk]
G16 has tightened the SCF convergence check compared to G09.
SCFChk is called in link 701 and 801, which calculates integral derivatives and
does the AO to MO transformation, respectively.
The SCChk can be turned off by the undocumented iop 127 and 117, setting these
to a value larger than -100
i.e. if l701 is causing the problem (likely the case for you) add the keyword
iop(7/127=-99), if l801 is the problem, add keyword iop(8/117=-99)
Frank
-----Original Message-----
> From: owner-chemistry+frj==chem.au.dk() ccl.net
<owner-chemistry+frj==chem.au.dk() ccl.net> On Behalf Of Tobias Kraemer
tobias.kraemer.:.mu.ie
Sent: 16. november 2021 13:20
To: Frank Jensen <frj() chem.au.dk>
Subject: CCL:G: SCF convergence in G16
Sent to CCL by: "Tobias Kraemer" [tobias.kraemer _ mu.ie] Hello
everyone,
I have a question regarding SCF convergence in G16 (I am using revision B.01,
but probably not relevant). I've noticed that during a scan the calculation
terminates with an error due to SCF non-convergence. I use a smaller SCF
convergence to speed up the calculation, and here use scf=(conver=4) However,
this setting seems to be overruled by the SCFChk, which reports
SCFChk: SCF convergence is xxxx required 1.0D10-08
I have not seen this before with Gaussian 09 and did not find much information
about this online (some report same issue). Has anyone any advice what to do in
order to de-activate this SCFChk? I am surely not the first person to experience
this problem.
Thanks in advance.
Best wishes
Tobiashttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txtE-mail
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<p class="MsoNormal"><span
style="font-size:11.0pt;mso-fareast-language:EN-US">Dear Igor,
<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;mso-fareast-language:EN-US">Thanks for
following up on the question, and sharing your experiences with this. A lot of
things to try out now, and after re-reading that snippet from the Gaussian
webpage, I think
things start to make sense. I think you are quite right about the convergence
settings, it doesn’t seem intuitive to me (especially when transitioning
to G16 from G09), but that’s how it’s done now
apparenty.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;mso-fareast-language:EN-US">Thanks
<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;mso-fareast-language:EN-US">Tobias<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<div>
<div>
<div>
<p class="MsoNormal"><b><span
style="font-family:"Arial",sans-serif">Dr Tobias
Krämer<o:p></o:p></span></b></p>
<p class="MsoNormal"><span
style="font-family:"Arial",sans-serif">Assistant
Professor of Inorganic Chemistry<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-family:"Arial",sans-serif">Department
of Chemistry<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-family:"Arial",sans-serif">and
Hamilton Institute<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-family:"Arial",sans-serif">Maynooth
University <o:p></o:p></span></p>
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<p class="MsoNormal"><span
style="font-family:"Arial",sans-serif;mso-fareast-language:EN-US">Maynooth
University, Maynooth, Co. Kildare,
Ireland.<o:p></o:p></span></p>
<p class="MsoNormal"><b><span
style="font-family:"Arial",sans-serif;mso-fareast-language:EN-US">E:</span></b><span
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tobias.kraemer:+:mu.ie
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<p class="MsoNormal"
style="margin-bottom:12.0pt"><b><span
style="font-size:12.0pt;color:black">From:
</span></b><span
style="font-size:12.0pt;color:black">owner-chemistry+tobias.kraemer==mu.ie:+:ccl.net
<owner-chemistry+tobias.kraemer==mu.ie:+:ccl.net> on behalf of
Igors Mihailovs igorsm(!)cfi.lu.lv
<owner-chemistry:+:ccl.net><br>
<b>Date: </b>Tuesday, 16 November 2021 at 19:06<br>
<b>To: </b>Tobias Kraemer
<Tobias.Kraemer:+:mu.ie><br>
<b>Subject: </b>[EXTERNAL] CCL:G: SCF convergence in
G16<o:p></o:p></span></p>
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<div>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Liberation
Sans",serif">Dr. Jensen has already given the actual answer but
I wanted to comment that after some tests I had to conclude that Gaussian 16
indeed does not even "listen" to SCF(Conver=N)
_until You add also SCF=Sleazy _. I tested plain SCF for a water molecule, no
scan. No other IOps documented in the official guide can make the convergence to
untighten: I tried in a monkey fashion 5/6=4, 5/32=3, 5/82=4, 5/87=4; the only
way to get the convergence
up to D-04 was to add SCF=(Conver=2,Sleazy). I don't know why You should keep
it twice the actual value. Maybe this is just the coincidence, maybe has
something to do with what is said on Gaussian's home page:</span><span
style="font-size:11.0pt"><o:p></o:p></span></p>
<div>
<div>
<p class="MsoNormal"><span
style="font-size:11.0pt"><o:p> </o:p></span></p>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><span
style="font-size:11.0pt">Conver=<span
class="ital">N</span>
<o:p></o:p></span></p>
<p class="text">Sets the SCF convergence criterion to
10<sup>-N</sup>. SCF convergence requires both
<10<sup>-N</sup> RMS change in the density matrix and
<10<sup>-(N-2)</sup> maximum change in the density matrix.
Note that the energy change is not used to
test convergence; however, an SCF 10<sup>-N</sup> RMS density
matrix change typically corresponds to a 10<sup>-2N</sup> change in
energy in atomic units. [..]<o:p></o:p></p>
</blockquote>
<p class="text">Note the N-2. <o:p></o:p></p>
<div>
<p class="MsoNormal"><b><span
style="font-size:11.0pt">_________</span></b><span
style="font-size:11.0pt"><br>
</span><tt>Yours sincerely, </tt><span
style="font-family:"Courier New""><br>
<tt>Igors Mihailovs </tt><br>
<tt>Research assistant </tt><br>
<tt>Laboratory of Organic Materials </tt><br>
<tt>Institute of Solid State Physics </tt><br>
<tt>University of Latvia</tt></span><span
style="font-size:11.0pt"><o:p></o:p></span></p>
<div>
<p class="MsoNormal"><span
style="font-size:11.0pt"><o:p> </o:p></span></p>
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</div>
<div>
<p class="MsoNormal"><span
style="font-size:11.0pt">On 16.11.21 15:24, Frank Jensen
frj###chem.au.dk wrote:<o:p></o:p></span></p>
</div>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<pre>Sent to CCL by: Frank Jensen [frj .
chem.au.dk]<o:p></o:p></pre>
<pre>G16 has tightened the SCF convergence check compared to
G09.<o:p></o:p></pre>
<pre>SCFChk is called in link 701 and 801, which calculates integral
derivatives and does the AO to MO transformation,
respectively.<o:p></o:p></pre>
<pre>The SCChk can be turned off by the undocumented iop 127 and 117,
setting these to a value larger than -100<o:p></o:p></pre>
<pre>i.e. if l701 is causing the problem (likely the case for you) add the
keyword iop(7/127=-99), if l801 is the problem, add keyword
iop(8/117=-99)<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre>Frank<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre>-----Original Message-----<o:p></o:p></pre>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<pre>From: owner-chemistry+frj==chem.au.dk() ccl.net
<owner-chemistry+frj==chem.au.dk() ccl.net> On Behalf Of Tobias
Kraemer tobias.kraemer.:.mu.ie<o:p></o:p></pre>
</blockquote>
<pre>Sent: 16. november 2021 13:20<o:p></o:p></pre>
<pre>To: Frank Jensen <frj()
chem.au.dk><o:p></o:p></pre>
<pre>Subject: CCL:G: SCF convergence in
G16<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre><o:p> </o:p></pre>
<pre>Sent to CCL by: "Tobias Kraemer"
[tobias.kraemer _ mu.ie] Hello everyone,<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre><o:p> </o:p></pre>
<pre>I have a question regarding SCF convergence in G16 (I am using
revision B.01, but probably not relevant). I've noticed that during a scan the
calculation terminates with an error due to SCF non-convergence. I use a smaller
SCF convergence to speed up the calculation, and here use scf=(conver=4)
However, this setting seems to be overruled by the SCFChk, which reports
<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre>SCFChk: SCF convergence is xxxx required
1.0D10-08<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre>I have not seen this before with Gaussian 09 and did not find much
information about this online (some report same issue). Has anyone any advice
what to do in order to de-activate this SCFChk? I am surely not the first person
to experience this problem.<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre>Thanks in advance.<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre>Best wishes<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre>Tobiashttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txtE-mail
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