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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
Tue Sep 13 '16 5:34am
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