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Alex Granovsky
gran@classic.chem.msu.su

I would expect difficulties with this molecule.
Do you know what is its expected molecular symmetry?
The electronic state? Where the positive charge is located?

It may be well the case that you need MCSCF for ferrocene cation.

All the best,
Alex




On Mon Apr 1 '13 6:11am, Solntsev Pasha wrote
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>Dear friends.

>I have a problem. I am trying to optimize geometry of ferrocene^(+1) molecule. I use cc-pVDZ basis set for all my calculations. Initially, i optimized geometry of ferrocene+hessian and then used equilibrium geometry to optimize the geometry of ferrocinium cation using UHF wave function MULT=2 icharg=1. I also used $statpt ststep=0.15  $end.

>Then i started new calculation with DFT level of theory BPW91 functional I used converged geometry and MO vectors from the HF job to start the DFT job. I was able to converge the first SCF only with SOSCF=.t. ,  DIIS=.t. didn't work. So, using soscf=.t. i started geometry optimization. However, after two steps of geometry optimization the SCF can't be converged. So far, i used default GDIIS method. But i am not sure what parameters i can use to tune gdiis algorithm.

>I used C1 symmetry for all my calculations. I also wasn't sure do we need to use d5=.t. for the spherical basis set and C1 point group?

>Relevant part of the input file presented below. Any advice?

> $CONTRL MAXIT=300 NZVAR=1
> inttyp=hondo icut=11 itol=30
> exetyp=run d5=.t. dfttyp=bpw91
> runtyp=optimize scftyp=uhf  
> icharg=1 mult=2 $END
> $SYSTEM TIMLIM=2736 mwords=20  $END
> $zmat auto=.t. dlc=.t. $end
> $SCF FDIFF=.FALSE. dirscf=.t. soscf=.t. diis=.f. nconv=7
> rstrct=.t.  $END
> $guess guess=moread norb=249 $end
> $basis gbasis=cc-pVDZ extfil=.t.  $end
> $statpt opttol=1d-6 nstep=200 hssend=.t. ststep=0.1 $end
> $DATA

>Pavel.
>