[CP2K-user] [CP2K:17529] Question on MP2 calculation.

[Krack Matthias (PSI)]

Hi

You address the wrong mailing list. This is the CP2K and not the GAMESS mailing list.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of DAFE SHEDRACK <dafeonyeka at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Tuesday, 23 August 2022 at 00:53
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17529] Question on MP2 calculation.

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
 EXECUTION OF GAMESS TERMINATED-ABNORMALLY-AT Tue Aug 23 00:36:20 2022"
My input file is below.

 $CONTRL EXETYP=run RUNTYP=optimize  SCFTYP=UHF  COORD=unique
ICHARG =0 MULT=1 MAXIT=200 NZVAR=0 ISPHER=1
PP=SBKJC MPLEVL=2
 $END
 $MP2 $end
  $scf dirscf=.t. shift=.t. damp=.t. soscf=.f. diis=.t.
LOCOPT=.t. MAXDII=10 ETHRSH=0.005 SWDIIS=0.05 SOSTOL=0.35
    $end
 $SYSTEM TIMLIM=1000000 MWORDS=200 MEMDDI=5000 $END
 $BASIS GBASIS=SBKJC $END
 $STATPT METHOD=RFO NSTEP=300 DXMAX=0.03 $END
 $GUESS GUESS=HUCKEL $END
 ! $GUESS GUESS=hcore $END
 ! $GUESS GUESS=moread norb=763 $END
 $DATA
 Fe3O4



Pls, I need help.
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