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Imaginary part of spin-orbit coupling in ricc2

Open lbertram12 opened this issue 1 year ago • 1 comments

Hi,

After running some SHARC/RICC2 simulations with ADC(2) using spin-orbit coupling, I noticed that the Hamiltonian listed in QM.out/output.dat is entirely real. This is opposed to e.g. CASSCF calculations on the same system, which have large imaginary parts to the spin-orbit coupling Hamiltonian off-diagonal elements. I couldn't find anything in the manual about only including the real parts so I'm wondering why this is the case?

Thanks, Lauren

lbertram12 avatar Nov 30 '23 16:11 lbertram12