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SCF Convergence Problem during the Morokuma Decomposition Analysis

manoj
chem.manoj@gmail.com


Dear Sir/Ma'am
             I was trying to apply Morokuma Decomposition analysis onto one of my H-bonded transition metal complex which is a dimer. Unfortunately the SCF is not converging. The input file is attached.


$CONTRL SCFTYP=RHF RUNTYP=MOROKUMA MAXIT=400 ICHARG=0
IREST=-1 MULT=1  UNITS=angstrom EXETYP=RUN
INTTYP=HONDO ICUT=11 $END
$system TIMLIM=5970 MEMORY=50000000 $end
$smp csmtx=.t. call64=1 $end
$p2p p2p=.t. dlb=.t. $end
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF NCONV=6 maxdii=30 $END
$MOROKM MOROKM=.TRUE. BSSE=.TRUE. IATM(1)=45 $END
$DATA
monomer corrin single point run
C1
....

This message contains the 4 kb attachment
[ Naked-H2O-US-Co-I-HF-EDA-2.inp ] This is the input file for Morokuma Energy Decomposition of a dimer


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