Posted by Steven Vancoillie on January 09, 2015 at 10:56:47:
In Reply to: Y and Zr atom CASPT2/ANO-RCC posted by Hyungjun Kim on November 26, 2014 at 12:03:09:
: CASPT2 energy is very close to the reported energy when the MO generated for Y(III) is employed.
: (Calculated energy:-3382.91185632,
: Reported energy :-3382.91185602)
: For the Zr case, even though I have started with MO generated for closed shell, Zr(IV), CASPT2 energy is significantly deviated from the reported energy.
: (Calculated energy:-3596.16431818
: Reported energy :-3596.17083268)
What do you mean with "calculated energy" and "reported energy"?