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Solntsev Pasha
solntsev@univ.kiev.ua

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.

[ This message was edited on Mon Apr 1 '13 at 6:11am by the author ]