Re: SOC in MRCI


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Posted by Per Åke Malmqvist on March 12, 2009 at 15:36:02:

In Reply to: SOC in MRCI posted by Jesus Gonzalez Vazquez on March 11, 2009 at 18:37:10:

Dear Jesus,
The MRCI code is quite limited, and cannot compute spin-orbit coupling.

Can you please tell me how many active electron, and how many holes/electrons
are allowed in the RASSCF partitioning? Ideally, please send a complete input!

There is always the possibility that the requirement for very large memory is
due to a program error -- there have been such bugs.

Best regards,
Per Åke




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if B is 1s22s22p1, what is Li?

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