SCF energy of the NWChem sample (H2O)


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9:02:38 PM PDT - Wed, Jun 26th 2019
Dear all,

Just finish the compilation of NWChem and test for the sample input (H2O)

start h2o 
title "Water in 6-31g basis set" 



geometry units au  

  O      0.00000000    0.00000000    0.00000000  

  H      0.00000000    1.43042809   -1.10715266  

  H      0.00000000   -1.43042809   -1.10715266 

end  

basis  

  H library 6-31g  

  O library 6-31g  

end

task scf

In NWChem website it states that "The final energy should be -75.983998.".
However, my calculation results in "Total SCF energy = -99.730842584334"

Does anyone know the reason?

Thank you!