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Re: Monomer Structure is distorted during the single point run for Morokuma analysis

Alex Granovsky
gran@classic.chem.msu.su


Hi,

it is by no way distorted. You simply did not manage to get SCF converged.

To converge SCF, use either:

 $scf dirscf=.true. soscf=.false. diis=.true. ethrsh=10000 $end

or

 $scf dirscf=.true. diis=.false. soscf=.true. sogtol=10000 $end

Most likely, either one of them or both will converge readily.

Regards,
Alex Granovsky


On Sun Feb 26 '12 6:31pm, manoj wrote
-------------------------------------
>Dear Sir/Ma'am
>              I was trying to run single point run for the monomers so that I could generate better guess for MOs to be used during the Morokuma analysis. But strangely the structure is severly distorted after the completion of single point run. please point me in the right direction.
>Below is the part of input file i used. I am also appending the relevant files.
>
>
> $CONTRL SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MAXIT=100 ICHARG=0
> IREST=-1 MULT=1  UNITS=angstrom $END
> $SYSTEM TIMLIM=90000 MWORDS=270 $END
> $smp csmtx=.t. call64=1 $end
> $p2p p2p=.t. dlb=.t. $end
> $scf dirscf=.true. $end
> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
> $GUESS GUESS=HUCKEL $END
> $DATA
>monomer corrin single point run
> C1
> Co      27.         -0.09122700    0.02163400   -0.16534500
> N        7.          1.42660300   -1.15745000   -0.39831900
> N        7.         -1.34538700   -1.48820000   -0.18252800
> N        7.         -1.48949100    1.39668100   -0.08070300
> N        7.          1.31116700    1.34705700    0.01004700
> C        6.          2.72141300   -0.51663100   -0.59528100
> C        6.          3.72158000   -1.59833800   -0.14934400
> C        6.          2.93536100   -2.90755500   -0.39313800
> C        6.          1.49858700   -2.42063800   -0.32667700
> C        6.          0.31922800   -3.26250000   -0.21291500
> C        6.         -0.95780700   -2.80367700   -0.16242300
>.....
>.....


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