Re: Y and Zr atom CASPT2/ANO-RCC

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Posted by Steven Vancoillie on January 30, 2015 at 08:14:17:

In Reply to: Re: Y and Zr atom CASPT2/ANO-RCC posted by Hyungjun Kim on January 29, 2015 at 01:51:18:

: : : 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.(

Please, do not use that page, there was a recent change in the basis set for e.g. C (which was wrong), the correct ANO-RCC file can be found here:

Of course, this does not affect Y/Zr, but just in case!

May I ask how you ended up at that page? I think the page and any links to it should be corrected.

: Could you give me any advice?

I will have a closer look at it and get back to you.
Can you email me any input/output you have?


P.S. just "Steven" will do

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if B is 1s22s22p1, what is Li?



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