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Révision datée du 5 juin 2012 à 16:27 par Humbel (discussion | contributions) (Created page with ':::::::::::::: 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 $END $statpt nst…')
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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 $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              $END

!$BLW NBLOCK=2 ITER=50 SCFCOV=DIIS COSGRD=.FALSE. $END

$DATA
 BLW-ED Analysis
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 H   1.0       -1.014036    0.585454   -1.238679
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$END
$BLWDAT
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1 21
$END

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nh3-bh3-all.inp

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$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
$DATA
 BLW-ED Analysis
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$END
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$END

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

!$SCF DIRSCF=.true. FDIFF=.FALSE. $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
$BLWDAT
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$END

nh3.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

$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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$END