Re: Y and Zr atom CASPT2/ANO-RCC

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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"?

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if B is 1s22s22p1, what is Li?



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