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<html><code>
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<html><pre>
 
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nh3.inp
 
nh3.inp

Version du 5 juin 2012 à 16:41

return to Tutorial n°4


::::::::::::::
nh3.inp
::::::::::::::
 $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end
 $SYSTEM TIMLIM=600000 MEMORY=100000000 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $BLW NBLOCK=1 ITER=50                            $END
 $DATA
  BLW-ED Analysis
  C1  1
  N   7.0        0.000000    0.000000    0.728869
  H   1.0        0.000000    0.951707    1.095972
  H   1.0        0.824202   -0.475853    1.095972
  H   1.0       -0.824202   -0.475853    1.095972
 $END
 $BLWDAT
 10 21 1
 1 21
 $END 

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  0.62636518D-01
 
::::::::::::::
bh3.inp
::::::::::::::
 $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end
 $SYSTEM TIMLIM=600000 MEMORY=100000000 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $BLW NBLOCK=1 ITER=50              $END
 $DATA
  BLW-ED Analysis
  C1  1
  B   5.0        0.000000    0.000000   -0.934793
  H   1.0        0.000000   -1.170908   -1.238679
  H   1.0       -1.014036    0.585454   -1.238679
  H   1.0        1.014036    0.585454   -1.238679
 $END
 $BLWDAT
 8 21 1
 1 21
 $END

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  0.22934589D+00


::::::::::::::
nh3-bh3.inp
::::::::::::::
 $CONTRL maxit=200 scftyp=rhf RUNTYP=ENERGY DFTTYP=B3LYP ICHARG=0 $END
 $DFT NRAD0=96 NLEB0=302 NTHE0=12 NPHI0=24  SWOFF=0.0 $END
 $SYSTEM TIMLIM=600000 MEMORY=100000000               $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $BLW NBLOCK=2 ITER=50                                $END
 $DATA
  BLW-ED Analysis
  C1  1
  N   7.0        0.000000    0.000000    0.728869
  H   1.0        0.000000    0.951707    1.095972
  H   1.0        0.824202   -0.475853    1.095972
  H   1.0       -0.824202   -0.475853    1.095972
  B   5.0        0.000000    0.000000   -0.934793
  H   1.0        0.000000   -1.170908   -1.238679
  H   1.0       -1.014036    0.585454   -1.238679
  H   1.0        1.014036    0.585454   -1.238679
 $END
 $BLWDAT
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 1 21
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  $END


::::::::::::::
nh3-bh3-all.inp
::::::::::::::
 $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end
 $DFT NRAD0=96 NLEB0=302 NTHE0=12 NPHI0=24  SWOFF=0 $END
 $statpt nstep=100 $end
 $SCF DIRSCF=.true.  FDIFF=.FALSE. $END
 $SYSTEM TIMLIM=600000 MEMORY=100000000 $END
 $guess  guess=huckel $end
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $BLW NBLOCK=1 ITER=50 SCFCOV=DIIS COSGRD=.FALSE. $END
 $DATA
  BLW-ED Analysis
  C1  1
  N   7.0        0.000000    0.000000    0.728869
  H   1.0        0.000000    0.951707    1.095972
  H   1.0        0.824202   -0.475853    1.095972
  H   1.0       -0.824202   -0.475853    1.095972
  B   5.0        0.000000    0.000000   -0.934793
  H   1.0        0.000000   -1.170908   -1.238679
  H   1.0       -1.014036    0.585454   -1.238679
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 $END
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 -0.13390083D+00 -0.14828885D+00

 $END