Re: Y and Zr atom CASPT2/ANO-RCC

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Posted by Hyungjun Kim on January 29, 2015 at 01:51:18:

In Reply to: Re: Y and Zr atom CASPT2/ANO-RCC posted by Steven Vancoillie on January 09, 2015 at 10:56:47:

: : 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"?

Dear Steven Vancoillie,

"Calculated energy" means the results of my input which is written in the previous post.
"Reported energy" is the energy which is listed in the reference ANO-RCC page.(

Could you give me any advice?

Best regards,

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