How I can use split-valence basis sets in ORCA?

03 June 2022 1 4K Report

I want to use 6-311G basis set for some molecular calculations in ORCA. which flag or command I should use in ORCA input file?

Dmitry Yurievich Aleshin

You should just write ! 6-311G. For example simple input for DFT optimization of H2 molecule with PBE0 functional looks like

! PBE0 6-311G opt

*xyz 0 1

H 0 0 0

H 2 0 0

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