/usr/share/psi4/samples/dft-freq/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 | #! Frequencies for H2O B3LYP/6-31G* at optimized geometry
molecule h2o {
O
H 1 0.96864
H 1 0.96864 2 103.586
}
set basis 6-31G*
scf_e, scf_wfn = frequencies('b3lyp', return_wfn=True)
|