RASSCF convergence problem


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Posted by Wen-Zuo Li on April 29, 2004 at 06:32:24:

In the RASSCF output I found the warning as following"Warning:Diagonal density matrix element 1 6 is close to two. The value is 2.000000" and the RASSCF convergence failed.
What is the reason for this ?
Thanks a lot!


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