Thomas Pijper
thomaspijper@hotmail.com
IMPORTANT: you must keep the contents of your $LICENSE group private. Please edit your post and remove this information.
Unfortunately, I do not have any experience with NEDA analyses, so I'll have to leave your question to others.
Kind regards,
Thom
Edit: forgot that a reply contains a copy of the original message. Deleted the information from my reply. :-/
On Tue Sep 13 '16 5:34am, Adebayo A. Adeniyi wrote
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>I am trying to compute NEDA analysis with this input using Firefly811:
> $SYSTEM MWORDS=80 kdiag=0 nojac=30 FASTF=.f. TIMLIM=100000 $END
> $CONTRL RUNTYP=ENERGY NOSYM=1 D5=.t. MAXIT=100000 $END
> $CONTRL SCFTYP=UHF DFTTYP=B3LYP $END
> $p2p p2p=.t. dlb=.t. $end
> $INTGRL NOPK=1 PACKAO=.true. NWORD=3000000 $END
> $BASIS GBASIS=N311 NGAUSS=6 $END
> $BASIS NDFUNC=1 $END
> $TRANS AOINTS=DELETE $END
> $CONTRL COORD=UNIQUE FSTINT=.TRUE. gencon=.t. UNITS=ANGSTROM $END
> $SCF NCONV=5 DIRSCF=.t. FDIFF=.F. DIIS=.T. SOSCF=.F. $END
> $STATPT METHOD=GDIIS NSTEP=100000 $END
> $GUESS kdiag=0 $END
> $ELDENS IEDEN=1 $END
> $ELPOT IEPOT=1 $END
> $ELFLDG IEFLD=2 $END
> $CUBE CUBE=.T. mesh=coarse $END
> $CONTRL ICHARG=0 MULT=1 $END
> $nbo $end
> $DEL
> ALPHA NEDA END
> BETA NEDA END
> $END
>
>
>But the program terminated at:
>POINT 20 X Y Z (BOHR)
> 28.281514 -12.802198 1.175385
> EFX EFY EFZ /EF/ (A.U.)
> -0.005332 0.033299 0.004322 0.033999
> EFGXX EFGYY EFGZZ EFGXY EFGXZ EFGYZ
> 0.106759 -0.249943 0.143184 0.098635 -0.002788 -0.018470
>*ERR* IO-02 input/output is already active
>
>
>When I use old Firefly801, it works fine only that I got no charge transfer.
>I had once raised this error with Firefly811.
>Thanks
[ This message was edited on Mon Sep 19 '16 at 1:07pm by the author ]