VBFile 2-4

return to Tutorial n°2

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vbscf-strc-full.inp  (inp files are the same for all questions in the exercise4)
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 $contrl scftyp=rohf runtyp=energy nprint=9 mult=1 $end
 $contrl vbtyp=xmvb icharg=1 $end
 $system timlim=36000 mwords=50 $end
 $eldens ieden=1 $end
 $basis gbasis=n31 NGAUSS=6 $end
 $data
Allyl cation 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

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vbscf-strc-full.xmi  question1 and question2
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Allyl cation VBSCF
$ctrl
nmul=1 nao=3 nae=2
iscf=5 vbftyp=det iprint=3
str=full orbtyp=hao frgtyp=sao guess=auto boys
$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

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vbscf-3cov-1ion.xmi  question1
::::::::::::::
Allyl cation VBSCF
$ctrl
nmul=1 nao=3 nae=2
iscf=5 vbftyp=det iprint=3
nstr=4 orbtyp=hao frgtyp=sao guess=auto boys
$end
 $stru
 1:10 11 12
 1:10 12 13
 1:10 11 13
 1:10 12 12
 $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

::::::::::::::
bovb-3cov-1ion.xmi  question1
::::::::::::::
Allyl cation BOVB
$ctrl
nmul=1
iscf=2 den vbftyp=det iprint=3
nstr=4 orbtyp=hao frgtyp=sao guess=read
bovb
$end
 $stru
 1:10 11 12
 1:10 12 13
 1:10 11 13
 1:10 12 12
 $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

::::::::::::::
vbscf-Lewis-strc.xmi  question2
::::::::::::::
Allyl cation VBSCF
$ctrl
nmul=1 nao=2 nae=2
iscf=5 vbftyp=det iprint=3
nstr=3 orbtyp=hao frgtyp=sao guess=auto boys
$end
 $stru
 1:10 11 12
 1:10 11 11
 1:10 12 12
 $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

::::::::::::::
bovb-Lewis-strc.xmi  question2
::::::::::::::
Allyl cation BOVB
$ctrl
nmul=1
iscf=2 vbftyp=det iprint=3
nstr=3 orbtyp=hao frgtyp=sao guess=read
bovb
$end
 $stru
 1:10 11 12
 1:10 11 11
 1:10 12 12
 $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