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Ligne 2 : Ligne 2 :
 
<pre>
 
<pre>
 
::::::::::::::
 
::::::::::::::
−
2cov-vbscf.inp and 2cov-vbscf-excited.inp
+
2cov-vbscf.inp (inp file is the same for all questions in the Exersice1
 
::::::::::::::
 
::::::::::::::
 
  $contrl scftyp=rohf runtyp=energy nprint=9 mult=2 $end
 
  $contrl scftyp=rohf runtyp=energy nprint=9 mult=2 $end
Ligne 26 : Ligne 26 :
 
<pre>
 
<pre>
 
::::::::::::::
 
::::::::::::::
−
2cov-vbscf.xmi
+
2cov-vbscf.xmi (question1)
 
::::::::::::::
 
::::::::::::::
 
Allyl radical VBSCF
 
Allyl radical VBSCF
Ligne 67 : Ligne 67 :
 
<pre>
 
<pre>
 
::::::::::::::
 
::::::::::::::
−
2cov-vbscf-exited.xmi
+
2cov-vbscf-exited.xmi   (question1)
 
::::::::::::::
 
::::::::::::::
 
Allyl radical VBSCF
 
Allyl radical VBSCF
Ligne 105 : Ligne 105 :
  
 
</pre>
 
</pre>
−
here content
+
 
 +
<pre>
 +
::::::::::::::
 +
full-vbscf.xmi  (question2 and question3)
 +
::::::::::::::
 +
Allyl radical VBSCF
 +
$ctrl
 +
nmul=2 nao=3 nae=3
 +
iscf=5 vbftyp=det iprint=3
 +
str=full orbtyp=hao frgtyp=sao guess=auto
 +
$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-4ion-vbscf.xmi  (question2)
 +
::::::::::::::
 +
Allyl radical VBSCF
 +
$ctrl
 +
nmul=2 nao=3 nae=3
 +
iscf=5 vbftyp=det iprint=3
 +
nstr=6 orbtyp=hao frgtyp=sao guess=auto boys
 +
$end
 +
$stru
 +
1:10 11 12 13
 +
1:10 12 13 11
 +
1:10 12 12 13
 +
1:10 11 11 13
 +
1:10 12 12 11
 +
1:10 13 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-4ion-bovb.xmi  (question2)
 +
::::::::::::::
 +
Allyl radical VBSCF
 +
$ctrl
 +
nstr=6
 +
den nmul=2
 +
iscf=2 vbftyp=det iprint=3
 +
orbtyp=hao frgtyp=sao guess=read
 +
bovb
 +
$end
 +
$stru
 +
1:10 11 12 13
 +
1:10 12 13 11
 +
1:10 12 12 13
 +
1:10 11 11 13
 +
1:10 12 12 11
 +
1:10 13 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>
 +
::::::::::::::
 +
Lewis-vbscf.xmi  (question3)
 +
::::::::::::::
 +
Allyl radical VBSCF
 +
$ctrl
 +
nmul=2 nao=3 nae=3
 +
iscf=5 vbftyp=det iprint=3
 +
nstr=3 orbtyp=hao frgtyp=sao guess=auto boys
 +
$end
 +
$stru
 +
1:10 11 12 13
 +
1:10 12 12 13
 +
1:10 11 11 13
 +
$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>
 +
 
 +
::::::::::::::
 +
Lewis-bovb.xmi  (question3)
 +
::::::::::::::
 +
Allyl radical VBSCF
 +
$ctrl
 +
nmul=2
 +
iscf=2 iprint=3
 +
nstr=3 orbtyp=hao frgtyp=sao guess=read
 +
bovb
 +
$end
 +
$stru
 +
1:10 11 12 13
 +
1:10 12 12 13
 +
1:10 11 11 13
 +
$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>

Version du 12 juillet 2012 à 19:54

return to Tutorial n°2 

::::::::::::::
2cov-vbscf.inp (inp file is the same for all questions in the Exersice1
::::::::::::::
 $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  (question1)
::::::::::::::
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   (question1)
::::::::::::::
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


::::::::::::::
full-vbscf.xmi  (question2 and question3)
::::::::::::::
Allyl radical VBSCF
$ctrl
nmul=2 nao=3 nae=3
iscf=5 vbftyp=det iprint=3
str=full orbtyp=hao frgtyp=sao guess=auto
$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-4ion-vbscf.xmi  (question2)
::::::::::::::
Allyl radical VBSCF
$ctrl
nmul=2 nao=3 nae=3
iscf=5 vbftyp=det iprint=3
nstr=6 orbtyp=hao frgtyp=sao guess=auto boys
$end
 $stru
 1:10 11 12 13
 1:10 12 13 11
 1:10 12 12 13
 1:10 11 11 13
 1:10 12 12 11
 1:10 13 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-4ion-bovb.xmi  (question2)
::::::::::::::
Allyl radical VBSCF
$ctrl
nstr=6
den nmul=2
iscf=2 vbftyp=det iprint=3
 orbtyp=hao frgtyp=sao guess=read
bovb
$end
 $stru
 1:10 11 12 13
 1:10 12 13 11
 1:10 12 12 13
 1:10 11 11 13
 1:10 12 12 11
 1:10 13 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


::::::::::::::
Lewis-vbscf.xmi  (question3)
::::::::::::::
Allyl radical VBSCF
$ctrl
nmul=2 nao=3 nae=3
iscf=5 vbftyp=det iprint=3
nstr=3 orbtyp=hao frgtyp=sao guess=auto boys
$end
 $stru
 1:10 11 12 13
 1:10 12 12 13
 1:10 11 11 13
 $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

Lewis-bovb.xmi (question3)

Allyl radical VBSCF $ctrl nmul=2 iscf=2 iprint=3 nstr=3 orbtyp=hao frgtyp=sao guess=read bovb $end 

$stru
1:10 11 12 13
1:10 12 12 13
1:10 11 11 13
$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

Récupérée de « https://wiki.lct.jussieu.fr/workshop/index.php?title=VBFile_2-1&oldid=5667 »