Posted by Reece Beekmeyer on July 06, 2015 at 14:47:03:
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?
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