Re: RASSI complaining with LU partitioning

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Posted by Steven Vancoillie on March 26, 2015 at 08:59:20:

In Reply to: Re: RASSI complaining with LU partitioning posted by VĂ©rot on March 20, 2015 at 09:37:12:

: The enlarged CAS is (16,14) and not (16,9)

I can understand the 8in10, but 16in14? That means that you added 4 doubly occupied orbitals. My guess is that one of those doubly occupied orbitals is replaced and therefore your active orbitals in different calculations are different.

Can you explain more why you are using this active space?

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if B is 1s22s22p1, what is Li?



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