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Problem with SOC (spin-orbit coupling) calculations

Maksim Shundalau

Dear Alex!

I’ m trying to calculate PECs of the YbCs molecule at the CAS(3,12)/XMCQDPT2 + SOC (spin-orbit coupling) level of theory with Stuttgart ECP basis sets.
I have smooth terms at the CAS(3,12) and at the XMCQDPT2 levels of theory. But I have “breaks” in PECs, when I’m calculating SOC (see, for example, figs.pdf).

What’s the problem here?

Thank you very much,
With best regards,
Maksim Shundalau.

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