/usr/share/doc/psi4/examples/pywrap-freq-e-sowreap.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 | #! Finite difference of energies frequency, run in sow/reap mode.
molecule h2o {
symmetry c1
O
H 1 0.9894093
H 1 0.9894093 2 100.02688
}
set {
basis sto-3g
d_convergence 11
scf_type pk
points 3
}
frequencies('scf', dertype='energy', mode='sow')
#print_variables()
|