TURBOMOLE Users Forum

TURBOMOLE Modules => ccsdf12 => Topic started by: mariavd on September 19, 2016, 12:14:32 AM

Title: Rijk basis set for argon
Post by: mariavd on September 19, 2016, 12:14:32 AM
Hello,

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?

-Maria
Title: Re: Rijk basis set for argon
Post by: gunnar.schmitz 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,
Gunnar