Différences entre les versions de « VBFile 4-2 »
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| Ligne 3 : | Ligne 3 : | ||
<html><pre> | <html><pre> | ||
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| − | + | planar.inp | |
:::::::::::::: | :::::::::::::: | ||
| + | |||
$contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end | $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end | ||
$SYSTEM TIMLIM=600000 MEMORY=100000000 $END | $SYSTEM TIMLIM=600000 MEMORY=100000000 $END | ||
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END | $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END | ||
| − | + | $BLW NBLOCK=3 ITER=50 $END | |
$DATA | $DATA | ||
BLW-ED Analysis | BLW-ED Analysis | ||
C1 | C1 | ||
| − | C 6.0 0. | + | C 6.0 0.0000000000 0.6097325637 1.7490045499 |
| − | C 6.0 0. | + | C 6.0 0.0000000000 0.6038280097 0.4085967284 |
| − | + | C 6.0 0.0000000000 -0.6038307169 -0.4085950903 | |
| − | + | C 6.0 0.0000000000 -0.6097309803 -1.7490029472 | |
| − | + | H 1.0 0.0000000000 1.5343833559 2.3190652626 | |
| − | + | H 1.0 0.0000000000 -0.3149186339 2.3230080652 | |
| − | H 1.0 | + | H 1.0 0.0000000000 1.5514513284 -0.1322302753 |
| − | H 1.0 -1. | + | H 1.0 0.0000000000 -1.5514569088 0.1322266423 |
| − | H 1.0 0. | + | H 1.0 0.0000000000 -1.5343794820 -2.3190677945 |
| − | H 1.0 0. | + | H 1.0 0.0000000000 0.3149214640 -2.3230051413 |
| − | $END | + | $END |
$BLWDAT | $BLWDAT | ||
2 8 0 | 2 8 0 | ||
| Ligne 30 : | Ligne 31 : | ||
26 56 -1 | 26 56 -1 | ||
$END | $END | ||
| + | </pre> | ||
| + | </html> | ||
| + | |||
| + | <html><pre> | ||
:::::::::::::: | :::::::::::::: | ||
| − | + | perp.inp | |
:::::::::::::: | :::::::::::::: | ||
$contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end | $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end | ||
$SYSTEM TIMLIM=600000 MEMORY=100000000 $END | $SYSTEM TIMLIM=600000 MEMORY=100000000 $END | ||
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END | $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END | ||
| − | + | $BLW NBLOCK=3 ITER=50 $END | |
$DATA | $DATA | ||
BLW-ED Analysis | BLW-ED Analysis | ||
C1 | C1 | ||
| − | C 6.0 0. | + | C 6.0 0.000000 0.000000 0.000000 |
| − | C 6.0 0. | + | C 6.0 0.000000 0.000000 1.489418 |
| − | + | H 1.0 0.967527 0.000000 -0.478451 | |
| − | + | H 1.0 0.000000 0.967527 1.967869 | |
| − | + | C 6.0 -1.086858 0.000000 -0.746736 | |
| − | + | C 6.0 0.000000 -1.086858 2.236154 | |
| − | H 1.0 | + | H 1.0 -2.072275 0.000000 -0.314213 |
| − | H 1 | + | H 1.0 -1.029400 0.000000 -1.820913 |
| − | H 1.0 0. | + | H 1.0 0.000000 -2.072275 1.803631 |
| − | H 1.0 0. | + | H 1.0 0.000000 -1.029400 3.310331 |
| − | + | $END | |
$BLWDAT | $BLWDAT | ||
2 8 0 | 2 8 0 | ||
Version du 14 juin 2012 à 14:23
:::::::::::::: planar.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=3 ITER=50 $END $DATA BLW-ED Analysis C1 C 6.0 0.0000000000 0.6097325637 1.7490045499 C 6.0 0.0000000000 0.6038280097 0.4085967284 C 6.0 0.0000000000 -0.6038307169 -0.4085950903 C 6.0 0.0000000000 -0.6097309803 -1.7490029472 H 1.0 0.0000000000 1.5343833559 2.3190652626 H 1.0 0.0000000000 -0.3149186339 2.3230080652 H 1.0 0.0000000000 1.5514513284 -0.1322302753 H 1.0 0.0000000000 -1.5514569088 0.1322266423 H 1.0 0.0000000000 -1.5343794820 -2.3190677945 H 1.0 0.0000000000 0.3149214640 -2.3230051413 $END $BLWDAT 2 8 0 3 7 13 14 18 22 28 29 2 8 0 33 37 43 44 48 52 58 59 26 56 -1 $END
:::::::::::::: perp.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=3 ITER=50 $END $DATA BLW-ED Analysis C1 C 6.0 0.000000 0.000000 0.000000 C 6.0 0.000000 0.000000 1.489418 H 1.0 0.967527 0.000000 -0.478451 H 1.0 0.000000 0.967527 1.967869 C 6.0 -1.086858 0.000000 -0.746736 C 6.0 0.000000 -1.086858 2.236154 H 1.0 -2.072275 0.000000 -0.314213 H 1.0 -1.029400 0.000000 -1.820913 H 1.0 0.000000 -2.072275 1.803631 H 1.0 0.000000 -1.029400 3.310331 $END $BLWDAT 2 8 0 3 7 13 14 18 22 28 29 2 8 0 33 37 43 44 48 52 58 59 26 56 -1 $END