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Re: problem with NBO NEDA analysis

Thomas Pijper
thomaspijper@hotmail.com


Dear Adebayo,

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
--------------------------------------------------
>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 ]


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