(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
dt = 0.5
iqout = 0
ismeagol=0
ifixcharge = 0
&END

&OUTPUT
iwrtcdcoefs = 1
iwrtHSrho = 0
iwrteigen = 0
iwrtdos = 0
&END