basis set for QM-MM dft

From: Francesco Pietra (
Date: Wed Jan 25 2017 - 09:15:43 CST


Unless it has escaped my attention there is no way with NAMD12-ORCA to set
different basis set for different elements of the QM part. It is a common
procedure (and need) with DFT calculations using a higher basis set for
transition elements than for protein H, C, N, O, S. Will that come with
more detailed notes?


francesco pietra

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