CCL: LMOEDA failure



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 : ccl.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
 $end
 -= This is automatically added to each message by the mailing script =-
 To recover the email address of the author of the message, please change
 the strange characters on the top line to the  :  sign. You can also
       http://www.ccl.net/cgi-bin/ccl/send_ccl_message
 E-mail to administrators: CHEMISTRY-REQUEST : ccl.net or use
       http://www.ccl.net/cgi-bin/ccl/send_ccl_message
       http://www.ccl.net/chemistry/sub_unsub.shtml
 Before posting, check wait time at: http://www.ccl.net
 Conferences: http://server.ccl.net/chemistry/announcements/conferences/
 Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
 If your mail bounces from CCL with 5.7.1 error, check:
       http://www.ccl.net/spammers.txt
 --1989420431-437207088-1378974178=:69245
 Content-Type: text/html; charset=iso-8859-1
 Content-Transfer-Encoding: quoted-printable
 <html><body><div style="color:#000; background-color:#fff;
 font-family:Courier New, courier, monaco, monospace,
 sans-serif;font-size:12pt">Dear Bradley;<br>You may use another
 algorithm for scf calculations (like DIIS) or may use DAMP option to avoid the
 mentioned error. Try the following
 input:<br><br>&nbsp;&nbsp; <br>&nbsp;$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="mailto: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 : ccl.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 :
 ccl.net" href="mailto:CHEMISTRY : ccl.net">CHEMISTRY :
 ccl.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 :
 ccl.net" href="mailto:CHEMISTRY-REQUEST :
 ccl.net">CHEMISTRY-REQUEST : ccl.net</a> or
 use<br>&nbsp; &nbsp; &nbsp; <a
  href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message";
 target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br>Subscribe/Unsubscribe:
 <br>&nbsp; &nbsp; &nbsp; http://www.ccl.net/chemistry/sub_unsub.shtml<br><br<br><br>Job:
 http://www.ccl.net/jobs
 <br>Conferences: http://server.ccl.net/chemistry/announcements/conferences/<br><br>Search
 Messages: http://www.ccl.net/chemistry/searchccl/index.shtml<br><br>If
 your mail bounces from CCL with 5.7.1 error, check:<br>&nbsp;
 &nbsp;
 &nbsp;<br><br<br><br><br><br><br></div>
 </div> </div>  </div></body></html>