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