#! ZAPT(n)/6-31G NH2 Energy Point, with n=2-25

memory 250 mb


molecule nh2 {
    0 2
    N
    H 1 1.013
    H 1 1.013 2 103.2
}

set globals {
  reference rohf
  basis 6-31G
  frozen_docc [1, 0, 0, 0]
  # Use the ^2B1 state as the reference for this computation
  docc        [3, 0, 0, 1]
  socc        [0, 0, 1, 0]
}

thisenergy = energy('zapt25')

