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
$data$END
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
------------------------------------------------------------------------------------------------------------------------------
`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
the strange characters on the top line to the - sign. You can alsoSubject: 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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Content-Type: text/html; charsetiso-8859-1<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> <br> $contrl DFTTYP=B3LYP runtyp=eda <br> MAXIT=200 coord=Unique $END<br> $system timlim=123456 mwords=200 $END<br> $SCF SOSCF=.F. DIIS=.T. DAMP=.T. $END<br> $basis GBASIS=N31 NGAUSS=6 $END<br> $guess guess=huckel $END<br> $lmoeda SUPBAS=.T. matom(1)=12,3<br> mcharg(1)=0,0 mmult(1)=1,1 $END<br> $data<br>BZ-H20 S22 LMOEDA test<br>C1<br>CARBON 6.0 0.780147171 -0.609914733 -1.207556891<br>HYDROGEN 1.0 0.896191595
Content-Transfer-Encoding: quoted-printable
-1.137639594 -2.144144625<br>CARBON 6.0 0.477942753 0.750993631 -1.207895407<br>HYDROGEN 1.0 0.356964231 1.278167803 -2.144054074<br>CARBON 6.0 0.327289279 1.431867868 0.000000000<br>HYDROGEN 1.0 0.091465028 2.487139215 0.000000000<br>CARBON 6.0 0.477942754 0.750993631 1.207895407<br>HYDROGEN 1.0 0.356964231 1.278167803 2.144054074<br>CARBON 6.0 $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> </div><div><font face="times new roman, new york, times, serif" size="4">------------------------------------------------------------------------------------------------------------------------------ </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"> Edward John Phelps (1822-1900)</font></div><div><font face="times new roman, new york, times, serif"
0.780147171 -0.609914733 1.207556891<br>HYDROGEN 1.0 0.896191595 -1.137639594 2.144144625<br>CARBON 6.0 0.931648311 -1.289981342 0.000000000<br>HYDROGEN 1.0 1.168485730 -2.345213690 0.000000000<br>OXYGEN 8.0 -2.743831210 -0.269262567 0.000000000<br>HYDROGEN 1.0 -2.579027215 -1.213984095 0.000000000<br>HYDROGEN 1.0 -1.856530267 0.102327758 0.000000000<br>
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 <br><b>Current address</b>: 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 <owner-chemistry-Ìl.net><br> <b><span style="font-weight: bold;">To:</span></b> "Esrafili, Mehdi D " <m_esrafili-yahoo.com> <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>0.000000000<br>HYDROGEN 1.0 -2.579027215 -1.213984095 0.000000000<br>HYDROGEN 1.0 -1.856530267 0.102327758 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> 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> <a
<br>Sent to CCL by: "Bradley 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 mcharg(1)=0 mmult(1)=1 $end<br> $lmoeda matom(2)=3 mcharg(2)=0 mmult(2)=1 $end<br> $contrl nosym=1
$end<br> $system MWORDS=100 $end<br><br> $data<br>BZ-H20 S22 LMOEDA test<br>C1<br>CARBON 6.0 0.780147171 -0.609914733 -1.207556891<br>HYDROGEN 1.0 0.896191595 -1.137639594 -2.144144625<br>CARBON 6.0 0.477942753 0.750993631 -1.207895407<br>HYDROGEN 1.0 0.356964231 1.278167803 -2.144054074<br>CARBON 6.0 0.327289279 1.431867868 0.000000000<br>HYDROGEN 1.0 0.091465028 2.487139215 0.000000000<br>CARBON
6.0 0.477942754 0.750993631 1.207895407<br>HYDROGEN 1.0 0.356964231 1.278167803 2.144054074<br>CARBON 6.0 0.780147171 -0.609914733 1.207556891<br>HYDROGEN 1.0 0.896191595 -1.137639594 2.144144625<br>CARBON 6.0 0.931648311 -1.289981342 0.000000000<br>HYDROGEN 1.0 1.168485730 -2.345213690 0.000000000<br>OXYGEN 8.0 -2.743831210 -0.269262567
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