SOCOUPLING=0.0d0 in Molcas input when using SHARC dynamics

[maheshgiitdh]

Hi SHARC developers and users,

I am running trajectory surface hopping dynamics with SHARC on a system including singlet and triplet states. I am using the diagonal representation.

During the dynamics, SHARC generates the Molcas input file automatically for each step. I noticed that in the generated input in scratch area, the SOC section reads as:

&RASSI
NROFJOBIPHS
2 3 2
1 2 3
1 2
MEIN
SPINORBIT
SOCOUPLING=0.0d0
EJOB

My questions are:

1. Is it expected that SHARC sets SOCOUPLING=0.0d0 in the diagonal representation, or should SOCs be included automatically?

2. Is SHARC intentionally multiplying SOCs by zero in this case, or is it a technical issue with the Molcas interface?

3. How can I ensure that SOCs are actually included during dynamics so that singlet-triplet transitions can occur?

I have attached the MOLCAS input files and the corresponding KEYSTROKES steup_traj files for reference.

KEYSTROKES_setup_traj.txt
MOLCAS_input.txt

Please let me know if you need any additional information. Thank you for your time.

Regards,
Mahesh