Dear Zhu Xi, You have to specify different labels for each atom:
NumberOfAtoms 3 NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 14 C # Species index, atomic number, species label 2 8 O1 3 8 O2 %endblock ChemicalSpeciesLabel AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 xxxxx yyyyy 0.000 2 #O1 -xxxxx yyyyy 0.000 3 #O2 %endblock AtomicCoordinatesAndAtomicSpecies %block PaoBasis C #fill the basis for C O1 #basis for O1 O2 #basis for O2 %endblock Best regards, Eduardo On 23/04/2008, at 13:14, Zhu Xi wrote:
Dear users; How to use 2 different basis for the same element? such as use both DZP and SZP for different O atoms in CO2. Thank you.
