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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
$ENDJob 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?
Tue Sep 29 '09 0:26am
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