CCL: LMOEDA failure



I am not sure why you need other (not converged?) orbitals, this means perhaps I don't understand your question, but normally orbitals are  read in using $GUESS GUESS=MOREAD key. If you want to use some "special" orbitals _just for_ for LMOEDA, it could be tricky. Please clarify your plan.
Vis




From: Bradley Welch bwelch5^^slu.edu <owner-chemistry++ccl.net>
To: "Kairys, Visvaldas " <coyote_v2002++yahoo.com>
Sent: Friday, September 13, 2013 12:22 AM
Subject: CCL: LMOEDA failure

I retried the calculation with a combination of Mehdi's suggestion (minus the BSSE correction) and using the direct scf algorithm. The supermolecule portion finally converged. I was able to scale up to the TZVP level and compare those LMOEDA results to one I saw in a paper. Thanks for the help everyone.

My follow up question is it possible to feed in the MOs from a previous calculation for the LMOEDA calculation?


On Thu, Sep 12, 2013 at 3:22 AM, Mehdi Esrafili m_esrafili-x-yahoo.com <owner-chemistry%%ccl.net> wrote:
Dear Bradley;
You may use another algorithm for scf calculations (like DIIS) or may use DAMP option to avoid the mentioned error. Try the following input:

  
 $contrl DFTTYP=B3LYP runtyp=eda
 MAXIT=200  coord=Unique $END
 $system timlim=123456 mwords=200 $END
 $SCF  SOSCF=.F.  DIIS=.T.  DAMP=.T.  $END
 $basis GBASIS=N31 NGAUSS=6 $END
 $guess  guess=huckel $END
 $lmoeda SUPBAS=.T. matom(1)=12,3
 mcharg(1)=0,0 mmult(1)=1,1 $END
 $data
BZ-H20 S22 LMOEDA test
C1
CARBON      6.0      0.780147171        -0.609914733        -1.207556891
HYDROGEN    1.0      0.896191595        -1.137639594        -2.144144625
CARBON      6.0      0.477942753         0.750993631        -1.207895407
HYDROGEN    1.0      0.356964231         1.278167803        -2.144054074
CARBON      6.0      0.327289279         1.431867868         0.000000000
HYDROGEN    1.0      0.091465028         2.487139215         0.000000000
CARBON      6.0      0.477942754         0.750993631         1.207895407
HYDROGEN    1.0      0.356964231         1.278167803         2.144054074
CARBON      6.0      0.780147171        -0.609914733         1.207556891
HYDROGEN    1.0      0.896191595        -1.137639594         2.144144625
CARBON      6.0      0.931648311        -1.289981342         0.000000000
HYDROGEN    1.0      1.168485730        -2.345213690         0.000000000
OXYGEN      8.0     -2.743831210        -0.269262567         0.000000000
HYDROGEN    1.0     -2.579027215        -1.213984095         0.000000000
HYDROGEN    1.0     -1.856530267         0.102327758         0.000000000
$END


 
------------------------------------------------------------------------------------------------------------------------------  
`The man who makes no mistakes does not usually make anything.'
                                  Edward John Phelps (1822-1900)
------------------------------------------------------------------------------------------------------------------------------
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chemistry 
Current address: Department of Chemistry,
Faculty of Basic Sciences,University of
Maragheh, Iran.
E-mail 1:m_esrafili-yahoo.com
E-mail 2: esrafili-maragheh.ac.ir
------------------------------------------------------------------------------------------------------------------------------


________________________________
 From: Bradley Welch bwelch5.:.slu.edu <owner-chemistry-Ìl.net>
To: "Esrafili, Mehdi D " <m_esrafili-yahoo.com>
Sent: Wednesday, September 11, 2013 11:13 PM
Subject: CCL: LMOEDA failure



Sent to CCL by: "Bradley  Welch" [bwelch5-*-slu.edu]
Dear all,

To test a larger system with the LMOEDA scheme in GAMESS I used the benzene-
water dimer > from the S22 dataset. For some reason the calculation fails in
the super molecule step before the decompositions begin. As a result, the
energies are massively unrealistic (tens of thousands of hartees). I
attempted to adjust the scf iterations (see input) to see if that would force
convergence, but that did not work. I also went up to the 6-311G* level, and
tried with ahlrichs TZVP, thinking the basis set was too small, but again the
job failed at the same part. Here is my input for anyone interested.


$contrl DFTTYP=B3LYP MAXIT=200 runtyp=eda $end
$basis GBASIS=N31 NGAUSS=6 $end
$guess guess=HCORE $end
$lmoeda matom(1)=12  mcharg(1)=0 mmult(1)=1 $end
$lmoeda matom(2)=3 mcharg(2)=0 mmult(2)=1 $end
$contrl nosym=1   $end
$system MWORDS=100 $end

$data
BZ-H20 S22 LMOEDA test
C1
CARBON      6.0      0.780147171        -0.609914733        -1.207556891
HYDROGEN    1.0      0.896191595        -1.137639594        -2.144144625
CARBON      6.0      0.477942753         0.750993631        -1.207895407
HYDROGEN    1.0      0.356964231         1.278167803        -2.144054074
CARBON      6.0      0.327289279         1.431867868         0.000000000
HYDROGEN    1.0      0.091465028         2.487139215         0.000000000
CARBON      6.0      0.477942754         0.750993631         1.207895407
HYDROGEN    1.0      0.356964231         1.278167803         2.144054074
CARBON      6.0      0.780147171        -0.609914733         1.207556891
HYDROGEN    1.0      0.896191595        -1.137639594         2.144144625
CARBON      6.0      0.931648311        -1.289981342         0.000000000
HYDROGEN    1.0      1.168485730        -2.345213690         0.000000000
OXYGEN      8.0     -2.743831210        -0.269262567         0.000000000
HYDROGEN    1.0     -2.579027215        -1.213984095         0.000000000
HYDROGEN    1.0     -1.856530267         0.102327758         0.000000000
$end



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<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:12pt">Dear Bradley;<br>You may use another algorithm for scf calculations (like DIIS) or may use DAMP option to avoid the mentioned error. Try the following input:<br><br>&nbsp;&nbsp; <br>&nbsp;$contrl DFTTYP=B3LYP runtyp=eda <br>&nbsp;MAXIT=200&nbsp; coord=Unique $END<br>&nbsp;$system timlim=123456 mwords=200 $END<br>&nbsp;$SCF&nbsp; SOSCF=.F.&nbsp; DIIS=.T.&nbsp; DAMP=.T.&nbsp; $END<br>&nbsp;$basis GBASIS=N31 NGAUSS=6 $END<br>&nbsp;$guess&nbsp; guess=huckel $END<br>&nbsp;$lmoeda SUPBAS=.T. matom(1)=12,3<br>&nbsp;mcharg(1)=0,0 mmult(1)=1,1 $END<br>&nbsp;$data<br>BZ-H20 S22 LMOEDA test<br>C1<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.780147171&nbsp; &nbsp; &nbsp; &nbsp; -0.609914733&nbsp; &nbsp; &nbsp; &nbsp; -1.207556891<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.896191595&nbsp; &nbsp; &nbsp; &nbsp;
 -1.137639594&nbsp; &nbsp; &nbsp; &nbsp; -2.144144625<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.477942753&nbsp; &nbsp; &nbsp; &nbsp;  0.750993631&nbsp; &nbsp; &nbsp; &nbsp; -1.207895407<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.356964231&nbsp; &nbsp; &nbsp; &nbsp;  1.278167803&nbsp; &nbsp; &nbsp; &nbsp; -2.144054074<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.327289279&nbsp; &nbsp; &nbsp; &nbsp;  1.431867868&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.091465028&nbsp; &nbsp; &nbsp; &nbsp;  2.487139215&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.477942754&nbsp; &nbsp; &nbsp; &nbsp;  0.750993631&nbsp; &nbsp; &nbsp; &nbsp;  1.207895407<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.356964231&nbsp; &nbsp; &nbsp; &nbsp;  1.278167803&nbsp; &nbsp; &nbsp; &nbsp;  2.144054074<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp;
 0.780147171&nbsp; &nbsp; &nbsp; &nbsp; -0.609914733&nbsp; &nbsp; &nbsp; &nbsp;  1.207556891<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.896191595&nbsp; &nbsp; &nbsp; &nbsp; -1.137639594&nbsp; &nbsp; &nbsp; &nbsp;  2.144144625<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.931648311&nbsp; &nbsp; &nbsp; &nbsp; -1.289981342&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 1.168485730&nbsp; &nbsp; &nbsp; &nbsp; -2.345213690&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>OXYGEN&nbsp; &nbsp; &nbsp; 8.0&nbsp; &nbsp;  -2.743831210&nbsp; &nbsp; &nbsp; &nbsp; -0.269262567&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp;  -2.579027215&nbsp; &nbsp; &nbsp; &nbsp; -1.213984095&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp;  -1.856530267&nbsp; &nbsp; &nbsp; &nbsp;  0.102327758&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>
 $END<div><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div>&nbsp;</div><div><font face="times new roman, new york, times, serif" size="4">------------------------------------------------------------------------------------------------------------------------------&nbsp;&nbsp;</font></div><div><font face="times new roman, new york, times, serif" size="4">`The man who makes no mistakes does not usually make anything.'</font></div><div><font face="times new roman, new york, times, serif" size="4">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Edward John Phelps (1822-1900)</font></div><div><font face="times new roman, new york, times, serif"
 size="4">------------------------------------------------------------------------------------------------------------------------------ <br>Mehdi D. Esrafili, Ph.D.</font></div><div><font face="times new roman, new york, times, serif" size="4">Assistant Professor of Physical Chemistry&nbsp;<br><b>Current address</b>:&nbsp;Department of Chemistry, </font></div><div><font face="times new roman, new york, times, serif" size="4">Faculty of Basic Sciences,University of</font></div><div><font face="times new roman, new york, times, serif" size="4">Maragheh, Iran. </font></div><div><font face="times new roman, new york, times, serif" size="4">E-mail 1:<font color="#0060bf"> </font><font color="#0060bf">m_esrafili-yahoo.com</font><font color="#0080ff"> </font><br>E-mail 2: </font><a rel="nofollow" target="_blank" href=""nofollow" ymailto="mailto:mesrafili-maragheh.ac.ir" target="_blank" href="mailto:mesrafili-maragheh.ac.ir">mesrafili-maragheh.ac.ir"><font color="#0060bf" face="times new roman, new york, times, serif"
 size="4">esrafili-maragheh.ac.ir</font></a></div><div><font face="arial, helvetica, sans-serif"><font size="4"><font face="times new roman, new york, times, serif">------------------------------------------------------------------------------------------------------------------------------</font> </font></font></div><div><br></div>  <div style="font-family: Courier New, courier, monaco, monospace, sans-serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1">  <font face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Bradley Welch bwelch5.:.slu.edu &lt;owner-chemistry-Ìl.net&gt;<br> <b><span style="font-weight: bold;">To:</span></b> "Esrafili, Mehdi D " &lt;m_esrafili-yahoo.com&gt; <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, September 11, 2013 11:13 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> CCL:
 LMOEDA failure<br> </font> </div> <div class="y_msg_container"><br>
<br>Sent to CCL by: "Bradley&nbsp; Welch" [bwelch5-*-slu.edu]<br>Dear all, <br><br>To test a larger system with the LMOEDA scheme in GAMESS I used the benzene-<br>water dimer from the S22 dataset. For some reason the calculation fails in <br>the super molecule step before the decompositions begin. As a result, the <br>energies are massively unrealistic (tens of thousands of hartees). I <br>attempted to adjust the scf iterations (see input) to see if that would force <br>convergence, but that did not work. I also went up to the 6-311G* level, and <br>tried with ahlrichs TZVP, thinking the basis set was too small, but again the <br>job failed at the same part. Here is my input for anyone interested.<br><br><br> $contrl DFTTYP=B3LYP MAXIT=200 runtyp=eda $end<br> $basis GBASIS=N31 NGAUSS=6 $end<br> $guess guess=HCORE $end<br> $lmoeda matom(1)=12&nbsp; mcharg(1)=0 mmult(1)=1 $end<br> $lmoeda matom(2)=3 mcharg(2)=0 mmult(2)=1 $end<br> $contrl nosym=1&nbsp;
 $end<br> $system MWORDS=100 $end<br><br> $data<br>BZ-H20 S22 LMOEDA test<br>C1<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.780147171&nbsp; &nbsp; &nbsp; &nbsp; -0.609914733&nbsp; &nbsp; &nbsp; &nbsp; -1.207556891<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.896191595&nbsp; &nbsp; &nbsp; &nbsp; -1.137639594&nbsp; &nbsp; &nbsp; &nbsp; -2.144144625<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.477942753&nbsp; &nbsp; &nbsp; &nbsp;  0.750993631&nbsp; &nbsp; &nbsp; &nbsp; -1.207895407<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.356964231&nbsp; &nbsp; &nbsp; &nbsp;  1.278167803&nbsp; &nbsp; &nbsp; &nbsp; -2.144054074<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.327289279&nbsp; &nbsp; &nbsp; &nbsp;  1.431867868&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.091465028&nbsp; &nbsp; &nbsp; &nbsp;  2.487139215&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>CARBON&nbsp; &nbsp;
 &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.477942754&nbsp; &nbsp; &nbsp; &nbsp;  0.750993631&nbsp; &nbsp; &nbsp; &nbsp;  1.207895407<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.356964231&nbsp; &nbsp; &nbsp; &nbsp;  1.278167803&nbsp; &nbsp; &nbsp; &nbsp;  2.144054074<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.780147171&nbsp; &nbsp; &nbsp; &nbsp; -0.609914733&nbsp; &nbsp; &nbsp; &nbsp;  1.207556891<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.896191595&nbsp; &nbsp; &nbsp; &nbsp; -1.137639594&nbsp; &nbsp; &nbsp; &nbsp;  2.144144625<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.931648311&nbsp; &nbsp; &nbsp; &nbsp; -1.289981342&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 1.168485730&nbsp; &nbsp; &nbsp; &nbsp; -2.345213690&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>OXYGEN&nbsp; &nbsp; &nbsp; 8.0&nbsp; &nbsp;  -2.743831210&nbsp; &nbsp; &nbsp; &nbsp; -0.269262567&nbsp; &nbsp; &nbsp; &nbsp;
 0.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp;  -2.579027215&nbsp; &nbsp; &nbsp; &nbsp; -1.213984095&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp;  -1.856530267&nbsp; &nbsp; &nbsp; &nbsp;  0.102327758&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br> $end<br><br><br><br>-= This is automatically added to each message by the mailing script =-<br>To recover the email address of the author of the message, please change<br>the strange characters on the top line to the - sign. You can also<br<br><br>E-mail to subscribers: <a ymailto="mailto:CHEMISTRY-Ìl.net" href=""nofollow" ymailto="mailto:CHEMISTRY-" target="_blank" href="mailto:CHEMISTRY-">CHEMISTRY-Ìhttp://l.net/">l.net">CHEMISTRY-Ìl.net</a> or use:<br>&nbsp; &nbsp; &nbsp; http://www.ccl.net/cgi-bin/ccl/send_ccl_message<br><br>E-mail to administrators: <a ymailto="mailto:CHEMISTRY-REQUEST-Ìl.net" href=""nofollow" ymailto="mailto:CHEMISTRY-REQUEST-" target="_blank" href="mailto:CHEMISTRY-REQUEST-">CHEMISTRY-REQUEST-Ìl.net">CHEMISTRY-REQUEST-Ìl.net</a> or use<br>&nbsp; &nbsp; &nbsp; <a
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--
Bradley Welch
Saint Louis University
Monsanto Hall Room 218