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Example: H2O pseudopotential (large core) calculation

Automatic search from input      
elf elf      
h2o.wfn h2o.wfn      
1 1      
n n      
0 1      
-1 1      
  2      
  1.0 0.0 0.7      
  2 0      
  1      
  0.5      
  O      
  -1.0 0.0 0.0      
  2 0      
  1      
  0.5      
  O      
y y      
next up previous contents
Next: top_sym input Up: bas09 input Previous: Example: H2O all electron calculation   Contents