ANO RCC basis set missing bits
Just Got Here
5:42:20 PM PDT - Tue, Apr 1st 2014
Hello,
I just found out that the ANO_RCC basis set has several missing parts. All of them correspond to the largest angular momenta for atoms Pr, Pt, Au, Hg, Fr and Ra. That is Pr, Pt, Au and Hg are missing their h-functions, and Fr and Ra are missing their g-functions, everything else seems to be fine. Probably just wrong l_max variable, or something like that. Correct coefficients and exponents are to be found e.g. here: http://molcas.org/basis/70/ANO-RCC.txt

Forum Regular
12:10:15 AM PDT - Wed, Apr 9th 2014
Hi Lixpas,

Thanks for reporting this. I will look into this tomorrow.

Huub

Forum Regular
4:51:17 PM PDT - Thu, Apr 24th 2014
Hi Lixpas,

Thank you for the report. Indeed I can confirm that for elements Pt, Au, Hg and Pr the H-functions are missing. Due to some technical issues I cannot change this myself so it might take a couple of days to have that fixed. As for Fr and Ra, the Basis Set Exchange matches the basis sets published in Theor. Chem. Acc, vol. 111, pp. 345 (2004). However in the file you pointed to there is a comment that extra G-functions were added to Fr and Ra on Dec 16, 2008. However, this is not a basis set for which I have a literature reference. If you have more details on the history of this change then please let me know. Otherwise, I will stick to the published basis set definition.

Huub

Forum Regular
10:27:04 AM PDT - Fri, Apr 25th 2014
Hi Lixpas,

The ANO-RCC basis sets have been fixed for the elements Pr, Pt, Au, and Hg.

Best wishes, Huub


Forum >> BSE: Basis Set Exchange >> General BSE Topics