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qmcpack/tests/converter/test_HDF5_FeCO6/FeCO6.inp

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! File created by the GAMESS Input Deck Generator Plugin for Avogadro
$CONTRL SCFTYP=ROHF RUNTYP=ENERGY DFTTYP=B3LYP MULT=5
ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ICHARG=2 ECP=READ $END
$SYSTEM MEMORY=15000000 $END
$GUESS GUESS=HCORE $END
$SCF DIRSCF=.TRUE. DIIS=.TRUE. ETHRSH=1.0 SWDIIS=0.009 $END
$ECP
Fe-QMC_SC GEN 10 2
3
16.00000000 1 3.72075632
59.53210107 3 3.92321272
-68.75847841 2 3.89595440
1
112.92561163 2 10.42343546
1
52.55882759 2 8.41664076
C-QMC GEN 2 1
3
4.00000000 1 8.35973821
33.43895285 3 4.48361888
-19.17537323 2 3.93831258
1
22.55164191 2 5.02991637
O-QMC GEN 2 1
3
6.00000000 1 9.29793903
55.78763416 3 8.86492204
-38.81978498 2 8.62925665
1
38.41914135 2 8.71924452
C-QMC
O-QMC
C-QMC
O-QMC
C-QMC
O-QMC
C-QMC
O-QMC
C-QMC
O-QMC
$END
$DATA
Title
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3 9.007794 1.482641
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$END
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