(by Enrique)

Scisor operator computation is composed from 3 steps

1. Export molecular orbitals coefficients from free standing molecule SCF by setting iwrtcdcoefs = 1
2. set koopmans shifts for orbitals of molecule (file koopman_shift)
3. run SCF of molecule on electrodes with gap correction on (igap = 3)

As example you can use fireball.in like this

&OPTION
basisfile = freemol.bas 
lvsfile = cel.lvs
icluster = 0
nstepf = 1
sigmatol = 0.000001
max_scf_iterations = 100
iqout = 0
ifixcharge = 0
&END

&OUTPUT
iwrtcdcoefs = 1
&END

12
   8     -0.000000      0.006964     -0.307366
   6      0.000000     -0.001848      1.561491
   1      0.000000     -2.253742      1.713401
   1      0.000000      2.250737      1.711678
   6      0.000000     -1.242741      2.296730
   6      0.000000      1.240398      2.295749
   6     -0.000000     -1.240740      3.721606
   6     -0.000000      1.239884      3.720292
   1     -0.000000     -2.253492      4.301542
   1     -0.000001      2.253787      4.299402
   6     -0.000000      0.000210      4.460464
   8      0.000000      0.000069      6.330528