From owner-chemistry@ccl.net Tue May 20 05:12:01 2014
From: "Georg Lefkidis lefkidis:-:physik.uni-kl.de" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: increasing MAXIT in GAMESS
Message-Id: <-50095-140520045959-15629-YdLAKeclsz81pc6UEe4i3A .. server.ccl.net>
X-Original-From: "Georg Lefkidis" <lefkidis!A!physik.uni-kl.de>
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Date: Tue, 20 May 2014 10:59:49 +0200
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Sent to CCL by: "Georg Lefkidis" [lefkidis,+,physik.uni-kl.de]
Dear all,

I am trying to run a calculation on a heavily correlated cluster, which,
however, already fails at the SCF level. After playing along with damping
and level shifting, I believe that it now is converging (the energy
decreases smoothly). However the maximal value MAXIT=200 is probably not
enough since it does not actually reach convergence. I believe that further
iterations might be necessary. Is there a way to increase this? I remember
once reading that GAMESS must be recompiled with some value changed, but I
do not know anymore.....

Any help would be heavily appreciated.

Best regards
George Lefkidis


-------------------------------------------------------------------
Dr. Georg Lefkidis
Dept. of Physics
University of Kaiserslautern
PO Box 3049
67653 Kaiserslautern
e-mail: lefkidis(at)physik(dot)uni(dash)kl(dot)de
Tel.: +49 631 205 3207
-------------------------------------------------------------------


From owner-chemistry@ccl.net Tue May 20 07:50:00 2014
From: "Yang Guo guoyang0123{=}gmail.com" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL: increasing MAXIT in GAMESS
Message-Id: <-50096-140520073934-19168-jnjn5afkBRYy4lU3AjrqzQ(~)server.ccl.net>
X-Original-From: Yang Guo <guoyang0123!A!gmail.com>
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Date: Tue, 20 May 2014 19:39:28 +0800
MIME-Version: 1.0


Sent to CCL by: Yang Guo [guoyang0123=-=gmail.com]
--f46d0438921b1cc13b04f9d355b8
Content-Type: text/plain; charset=UTF-8

> From .dat  file, you can find the MOs in $VEC section. Copy them to the
input file, and add the keyword: MOREAD (details can be found in manual).
You can employ the failed SCF MOs as the initial guess of a new
calculation.


2014-05-20 16:59 GMT+08:00 Georg Lefkidis lefkidis:-:physik.uni-kl.de <
owner-chemistry*_*ccl.net>:

>
> Sent to CCL by: "Georg Lefkidis" [lefkidis,+,physik.uni-kl.de]
> Dear all,
>
> I am trying to run a calculation on a heavily correlated cluster, which,
> however, already fails at the SCF level. After playing along with damping
> and level shifting, I believe that it now is converging (the energy
> decreases smoothly). However the maximal value MAXIT=200 is probably not
> enough since it does not actually reach convergence. I believe that further
> iterations might be necessary. Is there a way to increase this? I remember
> once reading that GAMESS must be recompiled with some value changed, but I
> do not know anymore.....
>
> Any help would be heavily appreciated.
>
> Best regards
> George Lefkidis
>
>
> -------------------------------------------------------------------
> Dr. Georg Lefkidis
> Dept. of Physics
> University of Kaiserslautern
> PO Box 3049
> 67653 Kaiserslautern
> e-mail: lefkidis(at)physik(dot)uni(dash)kl(dot)de
> Tel.: +49 631 205 3207
> ------------------------------------------------------------------->
>
>

--f46d0438921b1cc13b04f9d355b8
Content-Type: text/html; charset=UTF-8
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<div dir=3D"ltr">From .dat =C2=A0file, you can find the MOs in $VEC section=
. Copy them to the input file, and add the keyword: MOREAD (details can be =
found in manual). You can employ the failed SCF MOs as the initial guess of=
 a new calculation.=C2=A0</div>
<div class=3D"gmail_extra"><br><br><div class=3D"gmail_quote">2014-05-20 16=
:59 GMT+08:00 Georg Lefkidis lefkidis:-:<a href=3D"http://physik.uni-kl.de"=
>physik.uni-kl.de</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemist=
ry*_*ccl.net" target=3D"_blank">owner-chemistry*_*ccl.net</a>&gt;</span>:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;Georg Lefkidis&quot; [lefkidis,+,<a href=3D"http://ph=
ysik.uni-kl.de" target=3D"_blank">physik.uni-kl.de</a>]<br>
Dear all,<br>
<br>
I am trying to run a calculation on a heavily correlated cluster, which,<br=
>
however, already fails at the SCF level. After playing along with damping<b=
r>
and level shifting, I believe that it now is converging (the energy<br>
decreases smoothly). However the maximal value MAXIT=3D200 is probably not<=
br>
enough since it does not actually reach convergence. I believe that further=
<br>
iterations might be necessary. Is there a way to increase this? I remember<=
br>
once reading that GAMESS must be recompiled with some value changed, but I<=
br>
do not know anymore.....<br>
<br>
Any help would be heavily appreciated.<br>
<br>
Best regards<br>
George Lefkidis<br>
<br>
<br>
-------------------------------------------------------------------<br>
Dr. Georg Lefkidis<br>
Dept. of Physics<br>
University of Kaiserslautern<br>
PO Box 3049<br>
67653 Kaiserslautern<br>
e-mail: lefkidis(at)physik(dot)uni(dash)kl(dot)de<br>
Tel.: <a href=3D"tel:%2B49%20631%20205%203207" value=3D"+496312053207">+49 =
631 205 3207</a><br>
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</blockquote></div><br></div>

--f46d0438921b1cc13b04f9d355b8--


From owner-chemistry@ccl.net Tue May 20 08:24:00 2014
From: "Visvaldas K. coyote_v2002=-=yahoo.com" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL: increasing MAXIT in GAMESS
Message-Id: <-50097-140520082147-11637-0JmAIz969NwWaNOyo3GRzw#,#server.ccl.net>
X-Original-From: "Visvaldas K." <coyote_v2002|*|yahoo.com>
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Date: Tue, 20 May 2014 05:21:41 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: "Visvaldas K." [coyote_v2002,yahoo.com]

--------------------------------------------
On Tue, 5/20/14, Georg Lefkidis lefkidis:-:physik.uni-kl.de <owner-chemistry]-[ccl.net> wrote:

 Subject: CCL: increasing MAXIT in GAMESS
 To: "Kairys, Visvaldas " <coyote_v2002]-[yahoo.com>
 Date: Tuesday, May 20, 2014, 4:59 AM
Could taking the final vectors from a long run and submitting them 
into a new run with $GUESS GUESS=MOREAD $END
be a workaround to get more iterations?

Best,
Vis Kairys



 
 Sent to CCL by: "Georg Lefkidis"
 [lefkidis,+,physik.uni-kl.de]
 Dear all,
 
 I am trying to run a calculation on a heavily correlated
 cluster, which,
 however, already fails at the SCF level. After playing along
 with damping
 and level shifting, I believe that it now is converging (the
 energy
 decreases smoothly). However the maximal value MAXIT=200 is
 probably not
 enough since it does not actually reach convergence. I
 believe that further
 iterations might be necessary. Is there a way to increase
 this? I remember
 once reading that GAMESS must be recompiled with some value
 changed, but I
 do not know anymore.....
 
 Any help would be heavily appreciated.
 
 Best regards
 George Lefkidis
 
 
 -------------------------------------------------------------------
 Dr. Georg Lefkidis
 Dept. of Physics
 University of Kaiserslautern
 PO Box 3049
 67653 Kaiserslautern
 e-mail: lefkidis(at)physik(dot)uni(dash)kl(dot)de
 Tel.: +49 631 205 3207
 -------------------------------------------------------------------                    

From owner-chemistry@ccl.net Tue May 20 11:15:00 2014
From: "Daniel Jana dfjana/./gmail.com" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: increasing MAXIT in GAMESS
Message-Id: <-50098-140520110627-2636-9v+5YtMolmYuGpjNeV044w:_:server.ccl.net>
X-Original-From: Daniel Jana <dfjana!^!gmail.com>
Content-Type: text/plain; charset=UTF-8
Date: Tue, 20 May 2014 17:06:21 +0200
MIME-Version: 1.0


Sent to CCL by: Daniel Jana [dfjana-*-gmail.com]
Hello,

The other suggestions seem to me the best way to proceed, using the
VEC from the previous unconverged calculation. However, if you indeed
need to change the source, what you are looking for should be in:
source/inputa.src

(the path is relative to the root of Gamess-US). For the version I
have here (2013-R1) it's on line 3863:
IF(MAXIT.LE.0  .OR.  MAXIT.GT.200) THEN

Although you may want to run into other problems, if you are already
facing SCF convergence problems.

Best,
Daniel Jana

On 20 May 2014 10:59, Georg Lefkidis lefkidis:-:physik.uni-kl.de
<owner-chemistry:ccl.net> wrote:
>
> Sent to CCL by: "Georg Lefkidis" [lefkidis,+,physik.uni-kl.de]
> Dear all,
>
> I am trying to run a calculation on a heavily correlated cluster, which,
> however, already fails at the SCF level. After playing along with damping
> and level shifting, I believe that it now is converging (the energy
> decreases smoothly). However the maximal value MAXIT=200 is probably not
> enough since it does not actually reach convergence. I believe that further
> iterations might be necessary. Is there a way to increase this? I remember
> once reading that GAMESS must be recompiled with some value changed, but I
> do not know anymore.....
>
> Any help would be heavily appreciated.
>
> Best regards
> George Lefkidis
>
>
> -------------------------------------------------------------------
> Dr. Georg Lefkidis
> Dept. of Physics
> University of Kaiserslautern
> PO Box 3049
> 67653 Kaiserslautern
> e-mail: lefkidis(at)physik(dot)uni(dash)kl(dot)de
> Tel.: +49 631 205 3207
> ------------------------------------------------------------------->
>


From owner-chemistry@ccl.net Tue May 20 11:50:00 2014
From: "bonoit bonoit ablux13() gmail.com" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: Critical energy
Message-Id: <-50099-140520112749-10534-6bMS+wX9iVwceDkLuyeMvw:_:server.ccl.net>
X-Original-From: "bonoit  bonoit" <ablux13^gmail.com>
Date: Tue, 20 May 2014 11:27:44 -0400


Sent to CCL by: "bonoit  bonoit" [ablux13*gmail.com]
Dear CCLers,
I'm using on RRKM theory to calculate the critical energy (E0). 
In the given expression for such calculation we have Ecl (E0=Ecl+sum...).

My question is:
 Is this Ecl just Ea (activation energy)? or is it calculated diffrently?
 
 Thank you in advance
 Any help is well welcomed
 Sincerely,
 Bonoit


From owner-chemistry@ccl.net Tue May 20 17:36:01 2014
From: "Robert Molt r.molt.chemical.physics ~~ gmail.com" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL: increasing MAXIT in GAMESS
Message-Id: <-50100-140520123705-26574-OIx7Prv3tRih/ECs50966w]![server.ccl.net>
X-Original-From: Robert Molt <r.molt.chemical.physics() gmail.com>
Content-Type: multipart/alternative;
 boundary="------------040906030605030309060108"
Date: Tue, 20 May 2014 12:36:57 -0400
MIME-Version: 1.0


Sent to CCL by: Robert Molt [r.molt.chemical.physics~~gmail.com]
This is a multi-part message in MIME format.
--------------040906030605030309060108
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Everything that has been said has been true about restarting from a new 
initial guess.  However, be careful that more iterations is the answer.  
Is there real progression between iterations?  Is it truly moving 
downward in energy?  In my experience, more iterations than 200 is 
almost never the answer (you have a bigger problem, requiring a 
different initial density guess, switching SCF type, turn off dampening, 
etc.).

Dr. Robert Molt Jr., Ph.D.
r.molt.chemical.physics##gmail.com
Nigel Richards Research Group
Department of Chemistry & Chemical Biology
Indiana University-Purdue University Indianapolis
LD 326
402 N. Blackford St.
Indianapolis, IN 46202

On 5/20/14 7:39 AM, Yang Guo guoyang0123{=}gmail.com wrote:
> From .dat  file, you can find the MOs in $VEC section. Copy them to 
> the input file, and add the keyword: MOREAD (details can be found in 
> manual). You can employ the failed SCF MOs as the initial guess of a 
> new calculation.
>
>
> 2014-05-20 16:59 GMT+08:00 Georg Lefkidis lefkidis:-:physik.uni-kl.de 
> <http://physik.uni-kl.de> <owner-chemistry(a)ccl.net 
> <mailto:owner-chemistry%28a%29ccl.net>>:
>
>
>     Sent to CCL by: "Georg Lefkidis" [lefkidis,+,physik.uni-kl.de
>     <http://physik.uni-kl.de>]
>     Dear all,
>
>     I am trying to run a calculation on a heavily correlated cluster,
>     which,
>     however, already fails at the SCF level. After playing along with
>     damping
>     and level shifting, I believe that it now is converging (the energy
>     decreases smoothly). However the maximal value MAXIT=200 is
>     probably not
>     enough since it does not actually reach convergence. I believe
>     that further
>     iterations might be necessary. Is there a way to increase this? I
>     remember
>     once reading that GAMESS must be recompiled with some value
>     changed, but I
>     do not know anymore.....
>
>     Any help would be heavily appreciated.
>
>     Best regards
>     George Lefkidis
>
>
>     -------------------------------------------------------------------
>     Dr. Georg Lefkidis
>     Dept. of Physics
>     University of Kaiserslautern
>     PO Box 3049
>     67653 Kaiserslautern
>     e-mail: lefkidis(at)physik(dot)uni(dash)kl(dot)de
>     Tel.: +49 631 205 3207 <tel:%2B49%20631%20205%203207>
>     -------------------------------------------------------------------
>
>
>
>     -= This is automatically added to each message by the mailing
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    <meta content="text/html; charset=UTF-8" http-equiv="Content-Type">
  </head>
  <body bgcolor="#FFFFFF" text="#000000">
    <div class="moz-cite-prefix">Everything that has been said has been
      true about restarting from a new initial guess.  However, be
      careful that more iterations is the answer.  Is there real
      progression between iterations?  Is it truly moving downward in
      energy?  In my experience, more iterations than 200 is almost
      never the answer (you have a bigger problem, requiring a different
      initial density guess, switching SCF type, turn off dampening,
      etc.).<br>
      <pre class="moz-signature" cols="72">Dr. Robert Molt Jr., Ph.D.
<a class="moz-txt-link-abbreviated" href="mailto:r.molt.chemical.physics##gmail.com">r.molt.chemical.physics##gmail.com</a>
Nigel Richards Research Group
Department of Chemistry &amp; Chemical Biology
Indiana University-Purdue University Indianapolis
LD 326
402 N. Blackford St.
Indianapolis, IN 46202</pre>
      On 5/20/14 7:39 AM, Yang Guo guoyang0123{=}gmail.com wrote:<br>
    </div>
    <blockquote
cite="mid:-id%2357a-50096-140520073934-19168-HykwbbQ+XhTiGWu2jrMXlw##server.ccl.net"
      type="cite">
      <div dir="ltr">From .dat  file, you can find the MOs in $VEC
        section. Copy them to the input file, and add the keyword:
        MOREAD (details can be found in manual). You can employ the
        failed SCF MOs as the initial guess of a new calculation. </div>
      <div class="gmail_extra"><br>
        <br>
        <div class="gmail_quote">2014-05-20 16:59 GMT+08:00 Georg
          Lefkidis lefkidis:-:<a moz-do-not-send="true"
            href="http://physik.uni-kl.de">physik.uni-kl.de</a> <span
            dir="ltr">&lt;<a moz-do-not-send="true"
              href="mailto:owner-chemistry%28a%29ccl.net"
              target="_blank">owner-chemistry(a)ccl.net</a>&gt;</span>:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0
            .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
            Sent to CCL by: "Georg Lefkidis" [lefkidis,+,<a
              moz-do-not-send="true" href="http://physik.uni-kl.de"
              target="_blank">physik.uni-kl.de</a>]<br>
            Dear all,<br>
            <br>
            I am trying to run a calculation on a heavily correlated
            cluster, which,<br>
            however, already fails at the SCF level. After playing along
            with damping<br>
            and level shifting, I believe that it now is converging (the
            energy<br>
            decreases smoothly). However the maximal value MAXIT=200 is
            probably not<br>
            enough since it does not actually reach convergence. I
            believe that further<br>
            iterations might be necessary. Is there a way to increase
            this? I remember<br>
            once reading that GAMESS must be recompiled with some value
            changed, but I<br>
            do not know anymore.....<br>
            <br>
            Any help would be heavily appreciated.<br>
            <br>
            Best regards<br>
            George Lefkidis<br>
            <br>
            <br>
-------------------------------------------------------------------<br>
            Dr. Georg Lefkidis<br>
            Dept. of Physics<br>
            University of Kaiserslautern<br>
            PO Box 3049<br>
            67653 Kaiserslautern<br>
            e-mail: lefkidis(at)physik(dot)uni(dash)kl(dot)de<br>
            Tel.: <a moz-do-not-send="true"
              href="tel:%2B49%20631%20205%203207" value="+496312053207">+49
              631 205 3207</a><br>
-------------------------------------------------------------------<br>
            <br>
            <br>
            <br<br<br=<br<br>
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--------------040906030605030309060108--


From owner-chemistry@ccl.net Tue May 20 20:37:00 2014
From: "D. Boyd dboyd*o*iupui.edu" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: Gordon Research Conference on Computational Chemistry
Message-Id: <-50101-140520203621-26736-o/3LJNpzR+8/BpbyMYDK7A%%server.ccl.net>
X-Original-From: "D. Boyd" <dboyd]=[iupui.edu>
Content-Transfer-Encoding: 8bit
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Date: Tue, 20 May 2014 20:36:14 -0400
Mime-Version: 1.0 (Mac OS X Mail 7.2 \(1874\))


Sent to CCL by: "D. Boyd" [dboyd#%#iupui.edu]
The 15th biennial Gordon Research Conference on Computational Chemistry is being held this summer, July 20-25, 2014 at Mount Snow Resort in West Dover, Vermont, USA.

The chairman of the conference is Professor Jay W. Ponder (Washington University in St. Louis, USA). The vice chair is Professor Adrian J. Mulholland (University of Bristol, UK).

The theme of the conference is Accuracy and Sampling Across Quantum Chemistry and Molecular Modeling. Sessions will be held on:
The Future of Molecular Simulation and Quantum Chemistry
Accurate Free Energy Calculations
NMR-Related Calculations
Status of DFT and Other Low-Cost Wavefunction Methods
Modeling of Protein pKa Values
Modeling Biomolecule-Membrane Interactions
Methods for Treatment of Transition Metals
Coarse Grained and Multi-Scale Modeling

For more information, go to http://www.grc.org/programs.aspx?year=2014&program=compchem
To apply to participate, go to http://www.grc.org/application.aspx?id=11140
The conference is filling fast.

Donald B. Boyd, Ph.D.
Research Professor of Chemistry
Department of Chemistry and Chemical Biology
Indiana University-Purdue University Indianapolis
Indianapolis, Indiana 46202-3274, U.S.A.
Cofounder, Gordon Research Conference on Computational Chemistry, http://chem.iupui.edu/rcc/grccc.html
Founder, American Chemical Society's annual symposia on Emerging Technologies in Computational Chemistry
Cofounder, Reviews in Computational Chemistry, http://chem.iupui.edu/rcc/rcc.html


From owner-chemistry@ccl.net Tue May 20 22:39:01 2014
From: "wai-to chan wai-to.chan*|*alumni.uoguelph.ca" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: increasing MAXIT in GAMESS
Message-Id: <-50102-140520183710-2784-ACTEdPKIE+sjYWLuH8VZ6A]~[server.ccl.net>
X-Original-From: wai-to chan <wai-to.chan++alumni.uoguelph.ca>
Content-Type: multipart/alternative; boundary=089e0112d166de94d904f9dc84c9
Date: Tue, 20 May 2014 18:37:04 -0400
MIME-Version: 1.0


Sent to CCL by: wai-to chan [wai-to.chan++alumni.uoguelph.ca]
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 You may have to change this line from comp.src (line 1578 2013 version)


      MAXIT   = 200


to the umber of iteration you want as well as the line from inputa.src
as suggested by the other poster.

Wai-To Chan

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<div dir=3D"ltr"><div><div><div>=C2=A0You may have to change this line from=
 comp.src (line 1578 2013 version) <br><br><br>=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0 MAXIT=C2=A0=C2=A0 =3D 200=C2=A0 <br><br><br></div>to the umber of itera=
tion you want as well as the line from inputa.src<br>
</div>as suggested by the other poster. <br><br></div>Wai-To Chan <br></div=
>

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