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Update README.md

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vijay 2023-01-12 16:04:36 +01:00 committed by GitHub
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@ -72,19 +72,19 @@ true # Restrict the hole to the 1'st (i.e. half of natom) Family of states.
.1430,-0.20,0.0000 # The three types of links this line gives J, K, J2 along x axis
.1430,-0.20,0.0000 # The three types of links this line gives J, K, J2 along y axis
-1.00,0.0,0.00 # This line gives t
0.,0.,0.,0.,0.,0.,0.,0.,0. # Energy of each orbital + one extra term
0.,0.,0.,0.,0.,0.,0.,0.,0. # Energy of each orbital + *one extra term*
2 # The total number of roots
1 # I The position of the first
1 # I SBox
1 # I
1 # I
1 # I a1 The position of the first
1 # I a2 SBox (starts from 0 )
1 # I b1
1 # I b2
1 # II The positions of the second
1 # II SBox
1 # II
1 # II SBox (starts from 0)
1 # II
1 # II
1 # III
1 # III The positions of the third
1 # III SBox
1 # III SBox (starts from 0)
1 # III
1 # positio of the hole
0 # fix the position of the first hole during the CI