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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi <o:p>
</o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">You address the wrong mailing list. This is the CP2K and not the GAMESS mailing list.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of DAFE SHEDRACK <dafeonyeka@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Tuesday, 23 August 2022 at 00:53<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17529] Question on MP2 calculation.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hello, I'm new here, and I have a question. I'm running a simulation of MP2, and it is sending an error. "SCF DID NOT CONVERGE..." NO MPLEVL=2 CALCULATION<br>
EXECUTION OF GAMESS TERMINATED-ABNORMALLY-AT Tue Aug 23 00:36:20 2022" <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">My input file is below. <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"> $CONTRL EXETYP=run RUNTYP=optimize SCFTYP=UHF COORD=unique<br>
ICHARG =0 MULT=1 MAXIT=200 NZVAR=0 ISPHER=1<br>
PP=SBKJC MPLEVL=2<br>
$END<br>
$MP2 $end<br>
$scf dirscf=.t. shift=.t. damp=.t. soscf=.f. diis=.t.<br>
LOCOPT=.t. MAXDII=10 ETHRSH=0.005 SWDIIS=0.05 SOSTOL=0.35<br>
$end<br>
$SYSTEM TIMLIM=1000000 MWORDS=200 MEMDDI=5000 $END<br>
$BASIS GBASIS=SBKJC $END<br>
$STATPT METHOD=RFO NSTEP=300 DXMAX=0.03 $END<br>
$GUESS GUESS=HUCKEL $END<br>
! $GUESS GUESS=hcore $END<br>
! $GUESS GUESS=moread norb=763 $END<br>
$DATA<br>
Fe3O4<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Pls, I need help.<o:p></o:p></p>
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<o:p></o:p></p>
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