Voir la source de VBFile 2-3

[[VBTutorial2| return to Tutorial n°2]]
<pre>
::::::::::::::
2kek-3dew-vbscf.inp  (inp files are the same for all questions in the exercise3)
::::::::::::::
 $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
 benzene using 6-31G
C1 1
C          6.0        0.000000    1.386364    0.000000
C          6.0        1.200626    0.693182    0.000000
C          6.0        1.200626   -0.693182    0.000000
C          6.0        0.000000   -1.386364    0.000000
C          6.0       -1.200626   -0.693182    0.000000
C          6.0       -1.200626    0.693182    0.000000
H          1.0        0.000000    2.461821    0.000000
H          1.0        2.131999    1.230910    0.000000
H          1.0        2.131999   -1.230910    0.000000
H          1.0        0.000000   -2.461821    0.000000
H          1.0       -2.131999   -1.230910    0.000000
H          1.0       -2.131999    1.230910    0.000000
 $end

</pre>

<pre>
::::::::::::::
1kek-vbscf.xmi  question1 and question2
::::::::::::::
Benzene 6-31G VBSCF
$ctrl
nmul=1 nao=6 nae=6
iscf=5 vbftyp=det iprint=3
nstr=1 orbtyp=hao frgtyp=sao guess=auto
$end
 $stru
 1:18 19 20 21 22 23 24
 $end
 $frag
 1 1 1 1 1 1 12   # this is number of atoms in each fragment
pz 1  #   atom number in particular fragment
pz 2
pz 3
pz 4
pz 5
pz 6
spxy 1-12
 $end
 $orb
 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1
7   # fragment number
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
1
2
3
4
5
6
$end

</pre>

<pre>
::::::::::::::
2kek-3dew-vbscf.xmi  question1
::::::::::::::
Benzene 6-31G VBSCF
$ctrl
nmul=1 nao=6 nae=6
iscf=5 vbftyp=det iprint=3
nstr=5 orbtyp=hao frgtyp=sao guess=auto
$end
 $stru
 1:18 19 20 21 22 23 24
 1:18 24 19 20 21 22 23
 1:18 19 22 20 21 23 24
 1:18 19 20 21 24 22 23
 1:18 19 24 20 23 21 22
 $end
 $frag
 1 1 1 1 1 1 12   # this is number of atoms in each fragment
pz 1  #   atom number in particular fragment
pz 2
pz 3
pz 4
pz 5
pz 6
spxy 1-12
 $end
 $orb
 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1
7   # fragment number
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
1
2
3
4
5
6
$end

</pre>

<pre>
::::::::::::::
vbscf-strc-full.xmi  question2
::::::::::::::
Benzene 6-31G VBSCF
$ctrl
nmul=1 nao=6 nae=6
iscf=5 vbftyp=det iprint=3
str=full orbtyp=hao frgtyp=sao guess=auto
$end
 $frag
 1 1 1 1 1 1 12   # this is number of atoms in each fragment
pz 1  #   atom number in particular fragment
pz 2
pz 3
pz 4
pz 5
pz 6
spxy 1-12
 $end
 $orb
 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1
7   # fragment number
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
1
2
3
4
5
6
$end

</pre>

<pre>
::::::::::::::
1kek-vbscf-bdo.xmi  question2
::::::::::::::
Benzene 6-31G VBSCF
$ctrl
nmul=1 nao=6 nae=6
iscf=5 vbftyp=det iprint=3
nstr=1 orbtyp=bdo guess=read
$end
 $stru
 1:18 19 20 21 22 23 24
 $end
 $orb
 54*18 2*6
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66
5 9
14 18
23 27
32 36
41 45
50 54
$end

</pre>