Posted by Steven Vancoillie on January 09, 2015 at 13:02:15:
In Reply to: RASSI posted by ABID on October 30, 2014 at 15:52:26:
Your two calculations use a different CI expansion (one with 1 electron/hole and one with 2 electrons/holes). You cannot really combine these in a RASSI calculation. It looks like the error is correct, but it should be stricter: e.g. no dissimilar RAS specifications allowed. We'll look into making the error more explicit.
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