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| (4 versions intermédiaires par 2 utilisateurs non affichées) | |||
| Ligne 1 : | Ligne 1 : | ||
[[VBTutorial4| return to Tutorial n°4]] | [[VBTutorial4| return to Tutorial n°4]] | ||
| − | + | <pre> | |
| + | :::::::::::::: | ||
benzene.inp | benzene.inp | ||
| − | + | :::::::::::::: | |
| − | $CONTRL | + | $CONTRL ICHARG=0 SCFTYP=RHF RUNTYP=OPTIMIZE $END |
| + | $DFT DFTTYP=B3LYP $END | ||
| + | $SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END | ||
$SYSTEM TIMLIM=600000 MEMORY=10000000 $END | $SYSTEM TIMLIM=600000 MEMORY=10000000 $END | ||
| − | $ | + | $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END |
$GUESS GUESS=HUCKEL $END | $GUESS GUESS=HUCKEL $END | ||
$DATA | $DATA | ||
| − | + | benzene 6-31G(d) | |
| − | + | C1 1 | |
| − | C | + | C 6.0 0.0000000768 1.3968268723 0.0000000000 |
| − | C | + | C 6.0 1.2096854633 0.6984159536 0.0000000000 |
| − | C | + | C 6.0 1.2096859704 -0.6984158629 0.0000000000 |
| − | C | + | C 6.0 0.0000017783 -1.3968243321 0.0000000000 |
| − | C | + | C 6.0 -1.2096865885 -0.6984174539 0.0000000000 |
| − | C | + | C 6.0 -1.2096844034 0.6984146811 0.0000000000 |
| − | H | + | H 1.0 -0.0000005640 2.4845984352 0.0000000000 |
| − | H | + | H 1.0 2.1517248613 1.2422951575 0.0000000000 |
| − | H | + | H 1.0 2.1517244560 -1.2422962214 0.0000000000 |
| − | H | + | H 1.0 -0.0000008244 -2.4845973069 0.0000000000 |
| − | H | + | H 1.0 -2.1517255426 -1.2422952794 0.0000000000 |
| − | H | + | H 1.0 -2.1517246832 1.2422953569 0.0000000000 |
$END | $END | ||
| + | |||
</pre> | </pre> | ||
| + | <pre> | ||
| + | :::::::::::::: | ||
kekule.inp | kekule.inp | ||
| − | + | :::::::::::::: | |
| − | + | .... | |
| − | |||
$BLW NBLOCK=4 ITER=80 $END | $BLW NBLOCK=4 ITER=80 $END | ||
| − | + | ... | |
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$BLWDAT | $BLWDAT | ||
| − | 2 | + | 2 8 0 |
| − | + | 5 9 14 15 20 24 29 30 | |
| − | + | 2 8 0 | |
| − | + | 35 39 44 45 50 54 59 60 | |
| − | + | 2 8 0 | |
| − | + | 65 69 74 75 80 84 89 90 | |
| − | + | 36 78 -1 | |
| − | + | $END | |
| + | |||
</pre> | </pre> | ||
Dernière version du 27 juin 2012 à 13:06
:::::::::::::: benzene.inp :::::::::::::: $CONTRL ICHARG=0 SCFTYP=RHF RUNTYP=OPTIMIZE $END $DFT DFTTYP=B3LYP $END $SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END $SYSTEM TIMLIM=600000 MEMORY=10000000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $GUESS GUESS=HUCKEL $END $DATA benzene 6-31G(d) C1 1 C 6.0 0.0000000768 1.3968268723 0.0000000000 C 6.0 1.2096854633 0.6984159536 0.0000000000 C 6.0 1.2096859704 -0.6984158629 0.0000000000 C 6.0 0.0000017783 -1.3968243321 0.0000000000 C 6.0 -1.2096865885 -0.6984174539 0.0000000000 C 6.0 -1.2096844034 0.6984146811 0.0000000000 H 1.0 -0.0000005640 2.4845984352 0.0000000000 H 1.0 2.1517248613 1.2422951575 0.0000000000 H 1.0 2.1517244560 -1.2422962214 0.0000000000 H 1.0 -0.0000008244 -2.4845973069 0.0000000000 H 1.0 -2.1517255426 -1.2422952794 0.0000000000 H 1.0 -2.1517246832 1.2422953569 0.0000000000 $END
::::::::::::::
kekule.inp
::::::::::::::
....
$BLW NBLOCK=4 ITER=80 $END
...
$BLWDAT
2 8 0
5 9 14 15 20 24 29 30
2 8 0
35 39 44 45 50 54 59 60
2 8 0
65 69 74 75 80 84 89 90
36 78 -1
$END