Author Topic: Rijk basis set for argon  (Read 9289 times)


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Rijk basis set for argon
« on: September 19, 2016, 12:14:32 AM »

What is the auxiliary JK basis set of choice for argon when performing CCSD(F12*) calculations? It seems that the correlated cc-pVTZ-F12 is not listed. Can I use def2-TZVP instead?



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Re: Rijk basis set for argon
« Reply #1 on: September 21, 2016, 10:27:55 AM »
Dear Maria,

in the case of argon it is not really a choice. The basis set library contains only one JK basis definition for ar (with multiple names starting from SVP up to def2-QZVPP), but the basis is quite large an should be sufficient for your case.

Best wishes,