Contents

Memory 500 mb

charge 0
Geometry units bohr
  H     0.0  0.0  0.0
End

Basis "ao basis" spherical
  H  library  aug-cc-PVTZ
End

Title "H  aTZ "

scf
  uhf
  Doublet
end

task scf energy

AJMPublic/teaching/electronic-structure/examples/h-atz.nw (last edited 2021-04-14 13:52:41 by apw109)