> Dear Andrei, > >> However, the essence of my previous message: >> you do not calculate any SINGLE atom, >> you always keep TWO atoms in the unit cell, >> but vary the interatomic distance from "very close" >> to "infinity" (as the basis atoms of two atoms do not overlap), >> then you'll be clean in what regards the BSSE. >> 1. Allow the unit cell big enough for that. >> 2. Do not forget the magnetism. >> > This solves some problems, but BSSE is not one of them. > To get a BSSE-free PES, > one would have to calculate counterpoise correction at every point. My > experience with SIESTA is that with the default DZP basis set, BSSE can be > fairly large. > > Cheers, > > Herbert
Thank you Herbert - yes, my statement might have been too optimistically formulated. Andrei
