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?
grtz
Steven