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