next up previous contents index
Next: Mean Free Energy Path Up: Hints and Tricks for Previous: Other important FEMD parameters   Contents   Index


The Davidson analysis and the shared electron number

The calculation of the shared electron number can have the following input section:
 &PROPERTIES
   PROJECT WAVEFUNCTION
   POPULATION ANALYSIS MULLIKEN DAVIDSON 2-CENT 3-CENT
     4
     1
   WAVEFUNCTION LATEST
 &END
Note, that for the hydrogen it is enough to specify one atomic orbital to project on, for the elements Li to Ne it is sufficient to specify 4 atomic orbitals.



Costas Bekas 2008-09-04