Posted by Selene on September 17, 2010 at 16:32:02:
We used MOLCAS6.4 to calculate SOC in the surfacing crossing point(triplet-singlet PES crossing). According to explanation in the user's manual, I used the Douglas-Kroll Hamiltonian and the AMFI integrals as well as the RASSI module. The work seems finished normally.
The spin-orbit section gave the information as
follows, I have no idea about how to get the SOC constant from these numbers.
Eigenvalues of complex Hamiltonian:
-----------------------------------
Total energy (au) Rel lowest level(eV) D:o, cm**(-1)
1 -805.98689446 0.000000 0.000
2 -805.98423412 0.072392 583.878
3 -805.98423412 0.072392 583.878
4 -805.98423412 0.072392 583.878
Complex eigenvectors in basis of non-so eigenstates:
----------------------------------------------------
Energy (au) -805.98689446 -805.98423412
SFS S Ms 1 2
1 0.0 0.0 ( 0.99999974, 0.00000000) ( 0.00000007, 0.00000000)
2 1.0 -1.0 ( 0.00030218,-0.00028989) ( 0.30131468,-0.28906669)
2 1.0 0.0 ( 0.00000000, 0.00040743) ( 0.00000000, 0.40610459)
2 1.0 1.0 ( 0.00030218, 0.00028989) (-0.58657140,-0.56272815)
Energy (au) -805.98423412 -805.98423412
SFS S Ms 3 4
2 1.0 -1.0 ( 0.50312247,-0.48267130) (-0.42049271, 0.40340031)
2 1.0 0.0 ( 0.00000000,-0.71686553) ( 0.00000000,-0.56672984)
2 1.0 1.0 ( 0.00000000, 0.00000000) (-0.42032234,-0.40323687)
Thanks a lot.