Posted by Steven on June 23, 2014 at 07:19:34:
In Reply to: negative ocupations numbers in a CASPT2 calculation (-1.06) posted by J.J on January 30, 2014 at 11:47:26:
Hi,
: I made a calculation of the benzene excímer and i obtain negative occupation numbers. The active space was chosen correctly; i understand that it may be result of the accuracy of the numerical methods employed in the calculation, but a occupation number of -1.6, is a big mistake
If you think there is a bug, please consider using the bug report system and provide us with an input+output attached. This way, you problem can be tracked more easily (and you get direct feedback).
thanks!