ANO RCC basis set missing bits

From NWChem

Viewed 2048 times, With a total of 3 Posts
Jump to: navigation, search

Just Got Here
Threads 2
Posts 3
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

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 1
Posts 185
Hi Lixpas,

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

Huub

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 1
Posts 185
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

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 1
Posts 185
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



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC