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Problem with EFP

Waine
kananenka@gmail.com


I have some problem with PC GAMESS/Firefly. I try to optimize system HSO4-+H2O. I use the Effective Fragment Potential (EFP) method.
My input file:
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MAXIT=100 ICHARG=-1 MULT=1
   COORD=CART $END
$SYSTEM TIMLIM=525600 MEMORY=1000000 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NFFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
$SCF DIRSCF=.TRUE. $END
$STATPT OPTTOL=0.0001 NSTEP=20 $END
$DATA
Title
C1
S    16.0    -0.21651    -0.22517     0.00000
O     8.0     0.79792     0.30652    -0.93657
O     8.0    -0.45259     0.57572     1.28352
O     8.0    -1.74729    -0.31173    -0.86418
O     8.0     0.27553    -1.85069     0.46170
H     1.0     0.33850    -1.91728     1.55788
$END
$EFRAG
COORD=CART
FRAGNAME=H2ODFT
O1   -3.19487     0.51133    -1.88848
H2   -3.61512    -0.33382    -1.88848
H3   -2.45399     0.44589    -1.30737
$END

Job have stopped with error:
...
READING $EFRAG GROUP
COORD=CART      POSITION=OPTIMIZE  POLMETHD=FRGSCF  
READING COORDINATES OF FRAGMENT   1 NAMED   H2ODFT
  1 FRAGMENTS ARE USED IN THIS CALCULATION

SEARCHING FOR FRAGMENT $H2ODFT
 $H2ODFTNOT FOUND, PLEASE CHECK FOR ERRORS
...
Could you explain this situation?


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