[CP2K-user] contribution of atomic orbitals to molecular orbitals

[Fernan Saiz]

Dear all,
I would like to know if CP2k can print the contribution of every atomic 
orbital to each molecular orbital in a given system. Plotting molecular 
orbitals in cube files can give a qualitatively idea if electrons are 
localised, but it can be inaccurate if these particles are delocalised in 
condensed systems. From the manual, it might look like MAO might be able to 
do this job.


Best regards,
 - Fernan Saiz, PhD
 Marie Skłodowska-Curie individual fellow
 Institut de Ciència de Materials de Barcelona (ICMAB)
 Spanish National Research Council (CSIC)
 Campus de la UAB
 Bellaterra, 08193, Spain    
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