/usr/share/doc/psi4/examples/mcscf1.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 18 19 20 21 22 23 24 | #! ROHF 6-31G** energy of the $^{3}B@@1$ state of CH2, with Z-matrix input. The occupations
#! are specified explicitly.
memory 250 mb
molecule ch2 {
0 3
c
h 1 b1
h 1 b1 2 a1
b1 = 1.0
a1 = 125.0
}
set globals {
reference rohf
basis 6-31G**
docc [2, 0, 0, 1]
socc [1, 0, 1, 0]
}
thisenergy = energy('mcscf')
|