Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


problem with NBO NEDA analysis

Adebayo A. Adeniyi
a.aadeniyi@yahoo.com

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
$license nbolid=xx nbokey=xxxxxxxx $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

[ Previous ] [ Next ] [ Index ]           Tue Sep 13 '16 5:34am
[ Reply ] [ Edit ] [ Delete ]           This message read 316 times