Hi,
I have added parameters for elements 55-84 from Grimme's empirical
dispersion to the mm_dispersion.f90 in Modules/ and recompiled the
program. The program still doesn't work with Ba. The error reads:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from init_london : error # 1
atom Ba not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Could someone tell me what other modifications need to be done to the
code in order to get it to work, please?
Cheers,
Martin Andersson,
University of Copenhagen
