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Re: Problem with SOC (spin-orbit coupling) calculations

Alex Granovsky

Dear Maksim,

could you please describe in details your computational protocol?

Kind regards,
Alex Granovsky

On Tue Jan 12 '16 12:16pm, Maksim Shundalau wrote
>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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