Différences entre les versions de « VBFile 2-1 »
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m (moved File 2-1 to VBFile 2-1) |
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| Ligne 1 : | Ligne 1 : | ||
[[VBTutorial2| return to Tutorial n°2]] | [[VBTutorial2| return to Tutorial n°2]] | ||
| + | <pre> | ||
| + | :::::::::::::: | ||
| + | 2cov-vbscf.inp and 2cov-vbscf-excited.inp | ||
| + | :::::::::::::: | ||
| + | $contrl scftyp=rohf runtyp=energy nprint=9 mult=2 $end | ||
| + | $contrl vbtyp=xmvb $end | ||
| + | $system timlim=36000 mwords=50 $end | ||
| + | $eldens ieden=1 $end | ||
| + | $basis gbasis=n31 NGAUSS=6 $end | ||
| + | $data | ||
| + | Allyl radical using 6-31G | ||
| + | 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 | ||
| + | </pre> | ||
| + | <pre> | ||
| + | :::::::::::::: | ||
| + | 2cov-vbscf.xmi | ||
| + | :::::::::::::: | ||
| + | Allyl radical VBSCF | ||
| + | $ctrl | ||
| + | nmul=2 nao=3 nae=3 | ||
| + | iscf=5 vbftyp=det iprint=3 | ||
| + | nstr=2 orbtyp=hao frgtyp=sao guess=auto | ||
| + | $end | ||
| + | $stru | ||
| + | 1:10 11 12 13 | ||
| + | 1:10 12 13 11 | ||
| + | $end | ||
| + | $frag | ||
| + | 1 1 1 8 | ||
| + | px 1 | ||
| + | px 2 | ||
| + | px 3 | ||
| + | spyz 1-8 | ||
| + | $end | ||
| + | $orb | ||
| + | 1 1 1 1 1 1 1 1 1 1 1 1 1 | ||
| + | |||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 1 | ||
| + | 2 | ||
| + | 3 | ||
| + | $end | ||
| + | |||
| + | </pre> | ||
| + | |||
| + | <pre> | ||
| + | :::::::::::::: | ||
| + | 2cov-vbscf-exited.xmi | ||
| + | :::::::::::::: | ||
| + | Allyl radical VBSCF | ||
| + | $ctrl | ||
| + | nmul=2 nao=3 nae=3 | ||
| + | iscf=5 vbftyp=det iprint=3 | ||
| + | nstate=1 nstr=2 orbtyp=hao frgtyp=sao guess=auto | ||
| + | $end | ||
| + | $stru | ||
| + | 1:10 11 12 13 | ||
| + | 1:10 12 13 11 | ||
| + | $end | ||
| + | $frag | ||
| + | 1 1 1 8 | ||
| + | px 1 | ||
| + | px 2 | ||
| + | px 3 | ||
| + | spyz 1-8 | ||
| + | $end | ||
| + | $orb | ||
| + | 1 1 1 1 1 1 1 1 1 1 1 1 1 | ||
| + | |||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 1 | ||
| + | 2 | ||
| + | 3 | ||
| + | $end | ||
| + | |||
| + | </pre> | ||
here content | here content | ||
Version du 12 juillet 2012 à 19:43
:::::::::::::: 2cov-vbscf.inp and 2cov-vbscf-excited.inp :::::::::::::: $contrl scftyp=rohf runtyp=energy nprint=9 mult=2 $end $contrl vbtyp=xmvb $end $system timlim=36000 mwords=50 $end $eldens ieden=1 $end $basis gbasis=n31 NGAUSS=6 $end $data Allyl radical using 6-31G 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
:::::::::::::: 2cov-vbscf.xmi :::::::::::::: Allyl radical VBSCF $ctrl nmul=2 nao=3 nae=3 iscf=5 vbftyp=det iprint=3 nstr=2 orbtyp=hao frgtyp=sao guess=auto $end $stru 1:10 11 12 13 1:10 12 13 11 $end $frag 1 1 1 8 px 1 px 2 px 3 spyz 1-8 $end $orb 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 1 2 3 $end
:::::::::::::: 2cov-vbscf-exited.xmi :::::::::::::: Allyl radical VBSCF $ctrl nmul=2 nao=3 nae=3 iscf=5 vbftyp=det iprint=3 nstate=1 nstr=2 orbtyp=hao frgtyp=sao guess=auto $end $stru 1:10 11 12 13 1:10 12 13 11 $end $frag 1 1 1 8 px 1 px 2 px 3 spyz 1-8 $end $orb 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 1 2 3 $end
here content