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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 | #! 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')
|