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nh3.inp | nh3.inp | ||
Version du 5 juin 2012 à 16:41
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nh3.inp
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$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
ORBITALS FROM .blw FILE for this block
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::::::::::::::
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
ORBITALS FROM .blw FILE for this block
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::::::::::::::
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
$BLWDAT
10 21 1
1 21
8 21 1
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$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
H 1.0 1.014036 0.585454 -1.238679
$END
$BLWDAT
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$END