Molcas Forum

hunghv

Member

Registered: 2026-02-26

Posts: 5

RASSI reading the JOBIPH file do not match

I am trying to use RASSI module to calcualate the dipole coupling, but the error showed up as below

(NOTE: The nr of RAS1, RAS2 and RAS3 orbitals as recorded on the JOBIPH file d
o not match
  the number of active orbitals. But this is a pure CASSCF case. Maybe the RASSC
F programmer did
  not bother with the RAS1..RAS3 arrays in that case. RASSI will reset these arr
ays as needed.)

I checked the RASSCF, and found out that the RASSI can not read the RAS1.
In the RASSCF, "RAS1=1 1 1 0 0 1 1 0". However, RASSI read in the JOBIPH and show as "RAS1=0 0 0 0 0 0 0 0".

Does any one can helpl me?

Thanks