Re: Y and Zr atom CASPT2/ANO-RCC

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: : : : : 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.(http://molcas.org/basis/70/ANO-RCC.txt) : : 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: http://www.molcas.org/ANO : : 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? : : grtz : : Steven : : P.S. just "Steven" will do : Dear Steven, : I'm not sure how to get to that page. Maybe I just search "molcas ano" at google. : I will send you all the input and output files to your e-mail. : Thank you for your help. : Best regards, : Hyungjun