/usr/share/psi/samples/mp2-1/input.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 | #! All-electron MP2 6-31G** geometry optimization of water
memory 250 mb
molecule h2o {
O
H 1 1.0
H 1 1.0 2 106.0
}
set globals {
basis 6-31G**
reference rhf
d_convergence 9
e_convergence 9
mp2_type conv
}
optimized_energy = optimize('mp2')
|