[CP2K-user] [CP2K:17529] Question on MP2 calculation.
DAFE SHEDRACK
dafeonyeka at gmail.com
Mon Aug 22 22:52:53 UTC 2022
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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