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--></style></head><body lang=EN-US link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Hello,</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks for this useful information. Pls, how can I locate the GAMESS mailing list?</p><p class=MsoNormal>Thanks.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best regards,</p><p class=MsoNormal>Shedrack</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:matthias.krack@psi.ch">Krack Matthias (PSI)</a><br><b>Sent: </b>Tuesday, August 23, 2022 9:06 AM<br><b>To: </b><a href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.com</a><br><b>Subject: </b>Re: [CP2K:17529] Question on MP2 calculation.</p></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span lang=DE-CH>Hi </span><o:p></o:p></p><p class=MsoNormal><span lang=DE-CH> </span><o:p></o:p></p><p class=MsoNormal>You address the wrong mailing list. This is the CP2K and not the GAMESS mailing list.<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>Best<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>Matthias<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='margin-left:.5in'><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.</span><o:p></o:p></p></div><div><p class=MsoNormal style='margin-left:.5in'> <o:p></o:p></p></div><p class=MsoNormal style='margin-left:.5in'>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><div><p class=MsoNormal style='margin-left:.5in'>My input file is below. <o:p></o:p></p></div><div><p class=MsoNormal style='margin-left:.5in'> <o:p></o:p></p></div><div><p class=MsoNormal style='margin-left:.5in'> $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></div><div><p class=MsoNormal style='margin-left:.5in'> <o:p></o:p></p></div><div><p class=MsoNormal style='margin-left:.5in'> <o:p></o:p></p></div><div><p class=MsoNormal style='margin-left:.5in'> <o:p></o:p></p></div><div><p class=MsoNormal style='margin-left:.5in'>Pls, I need help.<o:p></o:p></p></div><p class=MsoNormal style='mso-margin-top-alt:0in;margin-right:0in;margin-bottom:12.0pt;margin-left:.5in'>-- <br>You received this message because you are subscribed to the Google Groups "cp2k" group.<br>To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br>To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3d9c877e-0abd-4070-9595-fbbbe125e023n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3d9c877e-0abd-4070-9595-fbbbe125e023n%40googlegroups.com</a>.<o:p></o:p></p><p class=MsoNormal>-- <br>You received this message because you are subscribed to the Google Groups "cp2k" group.<br>To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br>To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/7D9A6D94-6621-4801-9F8E-777E7D584F57%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/7D9A6D94-6621-4801-9F8E-777E7D584F57%40psi.ch</a>.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>
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