next up previous contents
Next: pop09 output: definition of Up: pop09 and fast_pop input Previous: pop09 and fast_pop input   Contents

Example: H2O all electron calculation

Full calculation only V(H2,O) and Atom(O)      
h2o.wfn h2o.wfn      
7 7      
0 0 1 1      
  3      
  2      
The variance calculation is not valid for MP2 wave functions use fast_pop. The variance calculation is not valid on a part of the molecule use fast_pop (asymmetric unit).