VBFile 2-2

return to Tutorial n°2

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vbscf-strc-full.inp  (inp files are the same for all questions in the exercise2)
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 $contrl scftyp=rhf runtyp=energy nprint=9 mult=1 $end
 $contrl vbtyp=xmvb $end
 $system timlim=36000 mwords=50 $end
 $eldens ieden=1 $end
 $basis gbasis=n31 NGAUSS=6 $end
 $data
 O3 using 6-31G
C1 1
O          8.0        0.000000   -1.083316   -0.217322
O          8.0        0.000000    0.000000    0.434645
O          8.0        0.000000    1.083316   -0.217322
 $end

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vbscf-strc-full.xmi  
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O3 VBSCF
$ctrl
nmul=1 nao=3 nae=4
iscf=5 vbftyp=det iprint=3
str=full orbtyp=hao frgtyp=sao guess=auto boys
 $end
 $frag
 1 1 1 3   # this is number of atoms in each fragment
px 1  #   atom number in particular fragment
px 2
px 3
spyz 1-3
 $end
 $orb
 1 1 1 1 1 1 1 1 1 1 1 1 1
4   # fragment number
4
4
4
4
4
4
4
4
4
1
2
3
$end

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vbscf-3cov-1ion.xmi
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O3 VBSCF
$ctrl
nmul=1 nao=3 nae=4
iscf=5 vbftyp=det iprint=3
nstr=4 orbtyp=hao frgtyp=sao guess=auto
$end
 $stru
 1:10 11 11 12 13
 1:10 13 13 11 12
 1:10 12 12 11 13
 1:10 11 11 13 13
 $end
 $frag
 1 1 1 3   # this is number of atoms in each fragment
px 1  #   atom number in particular fragment
px 2
px 3
spyz 1-3
 $end
 $orb
 1 1 1 1 1 1 1 1 1 1 1 1 1
4   # fragment number
4
4
4
4
4
4
4
4
4
1
2
3
$end

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bovb-3cov-1ion.xmi
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O3 BOVB
$ctrl
nmul=1
iscf=2 vbftyp=det iprint=3
nstr=4 orbtyp=hao frgtyp=sao guess=read
bovb
$end
 $stru
 1:10 11 11 12 13
 1:10 13 13 11 12
 1:10 12 12 11 13
 1:10 11 11 13 13
 $end
 $frag
 1 1 1 3   # this is number of atoms in each fragment
px 1  #   atom number in particular fragment
px 2
px 3
spyz 1-3
 $end
 $orb
 1 1 1 1 1 1 1 1 1 1 1 1 1
4   # fragment number
4
4
4
4
4
4
4
4
4
1
2
3
$end