Re: Warning message in rasscf module

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Posted by Steven Vancoillie on September 11, 2015 at 09:00:18:

In Reply to: Warning message in rasscf module posted by Reece Beekmeyer on July 06, 2015 at 14:47:03:

: Hi

: I am trying to do a CAS calculation on an anion with the aug-cc-pVTZ basis set but I keep getting this message after every iteration:

: Warning! The number of occupied from the deco'position of the Inactive density matrix is 98 in symm. 1
: Expected value = 96
: Max diagonal of the density in symm. 1 is' equal to 3.6115141064429430E-013
: LK-damping decreased from 1.0000000000000003E-025 to 1.0000000000000002E-027

: Could someone please help me understand what this message means and how I can resolve it?

Can you show us the input file to see the details of the rasscf calculation?


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if B is 1s22s22p1, what is Li?



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