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| (5 versions intermédiaires par 2 utilisateurs non affichées) | |||
| Ligne 2 : | Ligne 2 : | ||
<pre> | <pre> | ||
| + | :::::::::::::::::::::::::::: | ||
| + | allyl-cation.inp | ||
| + | :::::::::::::::::::::::::::: | ||
| − | + | $CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END | |
| − | $CONTRL ICHARG=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END | ||
$DFT DFTTYP=B3LYP $END | $DFT DFTTYP=B3LYP $END | ||
$SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END | $SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END | ||
| Ligne 11 : | Ligne 13 : | ||
$GUESS GUESS=HUCKEL $END | $GUESS GUESS=HUCKEL $END | ||
$DATA | $DATA | ||
| − | Allyl radical using 6-31G | + | Allyl radical using 6-31G(d) |
C1 1 | C1 1 | ||
C 6.0 0.000000 -1.247077 -0.232264 | C 6.0 0.000000 -1.247077 -0.232264 | ||
| Ligne 23 : | Ligne 25 : | ||
$end | $end | ||
| + | :::::::::::::::::::::::::::: | ||
| + | allyl-cation-I.inp | ||
| + | :::::::::::::::::::::::::::: | ||
| + | ... | ||
| − | |||
| − | |||
$BLW NBLOCK=2 ITER=80 $END | $BLW NBLOCK=2 ITER=80 $END | ||
| − | + | ||
| − | + | ... | |
| − | + | ||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
$BLWDAT | $BLWDAT | ||
2 8 0 | 2 8 0 | ||
| Ligne 49 : | Ligne 40 : | ||
20 47 -1 | 20 47 -1 | ||
$END | $END | ||
| + | |||
| + | </pre> | ||
| + | |||
| + | XMI FILE: | ||
| + | <pre> | ||
| + | Allyl cation VBSCF | ||
| + | $ctrl | ||
| + | nmul=1 nao=2 nae=2 | ||
| + | iscf=5 vbftyp=det iprint=3 | ||
| + | nstr=2 ctol=0.1 guess=auto | ||
| + | bprep | ||
| + | $end | ||
| + | $bfi | ||
| + | ; total number of MOs to freeze, total number of AOs to be used as basis for VB calculation | ||
| + | 10 12 | ||
| + | ; the list of the specific MOs to be frozen | ||
| + | 1 2 3 4 5 6 7 8 9 10 | ||
| + | ; the list of the specific AOs to serve as basis functions | ||
| + | 3 7 13 14 | ||
| + | 18 22 28 29 | ||
| + | 33 37 43 44 | ||
| + | $end | ||
| + | $stru | ||
| + | 1 1 | ||
| + | 2 2 | ||
| + | $end | ||
| + | $orb | ||
| + | 8 8 | ||
| + | 1 2 3 4 5 6 7 8 | ||
| + | 5 6 7 8 9 10 11 12 | ||
| + | $end | ||
| + | </pre> | ||
Dernière version du 27 juin 2012 à 14:41
:::::::::::::::::::::::::::: allyl-cation.inp :::::::::::::::::::::::::::: $CONTRL ICHARG=1 MULT=1 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 Allyl radical using 6-31G(d) C1 1 C 6.0 0.000000 -1.247077 -0.232264 C 6.0 0.000000 0.000000 0.487736 C 6.0 0.000000 1.247077 -0.232264 H 1.0 0.000000 -2.191044 0.312736 H 1.0 0.000000 -1.792077 -1.176231 H 1.0 0.000000 0.000000 1.587736 H 1.0 0.000000 2.191044 0.312736 H 1.0 0.000000 1.792077 -1.176231 $end :::::::::::::::::::::::::::: allyl-cation-I.inp :::::::::::::::::::::::::::: ... $BLW NBLOCK=2 ITER=80 $END ... $BLWDAT 2 8 0 3 7 13 14 18 22 28 29 20 47 -1 $END
XMI FILE:
Allyl cation VBSCF $ctrl nmul=1 nao=2 nae=2 iscf=5 vbftyp=det iprint=3 nstr=2 ctol=0.1 guess=auto bprep $end $bfi ; total number of MOs to freeze, total number of AOs to be used as basis for VB calculation 10 12 ; the list of the specific MOs to be frozen 1 2 3 4 5 6 7 8 9 10 ; the list of the specific AOs to serve as basis functions 3 7 13 14 18 22 28 29 33 37 43 44 $end $stru 1 1 2 2 $end $orb 8 8 1 2 3 4 5 6 7 8 5 6 7 8 9 10 11 12 $end