VBFile 4-4
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…')
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 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 $END
BLOCK ORBITALS FROM .blw FILE
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$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 $BLWDAT 18 42 1 1 42 0.99267475D+00 0.34862712D-01 0.35930652D-09 0.38872528D-07 0.83980883D-03 0.42649617D-02 -0.85155302D-09 -0.26459233D-07 -0.24998307D-03 -0.83920096D-02 -0.83920071D-02 -0.83693717D-02 0.45868002D-10 0.11307039D-09 0.64689552D-08 0.26654424D-03 -0.44307869D-03 0.26655116D-03 -0.44310531D-03 0.26655112D-03 -0.44310586D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 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$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
$BLWDAT
10 21 1
1 21
8 21 1
22 42
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$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
BLOCK ORBITALS OBTAINED FROM THE .blw FILE
0.99270285D+00 0.34632386D-01 0.68383712D-09 0.38635831D-08 0.12681481D-02 0.38417403D-02 -0.67046830D-09 0.42685492D-08 -0.35413796D-03 -0.81862547D-02 -0.81862560D-02 -0.82226057D-02 0.84895437D-10 -0.64232839D-10 0.73610684D-09 0.24461476D-03 -0.37016262D-03 0.24461738D-03 -0.37015713D-03 0.24461736D-03 -0.37015802D-03 -0.19953359D+00 0.41686085D+00 -0.12911911D-06 0.40155335D-08 0.10889041D+00 0.42829331D+00 0.10604219D-05 0.23601171D-05 0.54852774D-01 0.79086487D-02 0.79087626D-02 -0.76248656D-02 -0.13250165D-06 0.10292701D-06 0.15486197D-06 0.13931132D+00 0.12868261D-01 0.13931237D+00 0.12871344D-01 0.13931307D+00 0.12873296D-01 0.18713303D-06 0.10801288D-05 0.47940138D+00 0.38846364D-01 -0.70638020D-07 -0.56413583D-05 0.24624398D+00 0.19955348D-01 -0.16150969D-05 -0.11391912D-02 0.11397812D-02 0.38374521D-06 -0.16235256D-01 0.33078596D-01 0.26803818D-02 0.22638091D-01 0.15513941D-01 0.23062592D+00 0.15805221D+00 -0.25326246D+00 -0.17356056D+00 0.10269433D-06 0.28392615D-05 -0.38846485D-01 0.47940018D+00 -0.13921238D-05 -0.93057896D-05 -0.19954898D-01 0.24624588D+00 -0.48154613D-05 -0.14059627D-01 0.14061487D-01 -0.32853056D-06 0.13157026D-02 -0.26805238D-02 0.33076715D-01 0.27937324D+00 0.19146022D+00 -0.15928990D+00 -0.10915984D+00 -0.12008044D+00 -0.82291473D-01 0.71187760D-01 -0.15433496D+00 0.65959497D-07 0.28392312D-05 0.55892759D+00 -0.31935582D+00 0.93283125D-06 0.31802364D-05 0.47612175D+00 -0.80758984D-02 -0.80774121D-02 0.39642144D-01 -0.73302631D-07 0.58643553D-07 -0.55288374D-06 0.61694601D-01 0.62631284D-01 0.61693264D-01 0.62634726D-01 0.61693595D-01 0.62636518D-01 $END