Where I can read the SOC values from output?

[sunqi777]

Hello everyone,

When I use CASSCF (Openmolcas) or ADC(2) (Turbomole) as the electronic structure calculation method to conduct the dynamics, where can I find the SOC values and what unit they are? Thank you!

[maisebastian]

Hi,
if you use a SHARC interface to compute SOCs, then the SOCs will be inside the Hamiltonian matrix in the QM.out file. They are in atomic units, like the rest of the QM.out file.

Best,
Sebastian