Dear Siesta users, I had Sr atom (2 valence s-electrons) with DZP basis set. This results in following basis:
%block PAO.Basis # Define Basis set Sr-adatom 1 # Species label, number of l-shells n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 9.369 7.575 1.000 1.000 %endblock PAO.Basis Now I want to construct TZDP basis set manually (from pertuberation theory as well as adding more l-orbitals). Can you help me to do this, since Siesta manual is not clear in this respect. Thanks in advance Ruslan Zhachuk