/usr/share/doc/psi4/examples/tu2-ch2-energy.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 | #! Sample UHF/6-31G** CH2 computation
memory 250 mb
molecule ch2 {
0 3
C
H 1 R
H 1 R 2 A
R = 1.075
A = 133.93
}
set basis 6-31G**
set reference uhf
energy ('scf')
|