/usr/share/psi/samples/dft-freq/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 | #! Frequencies for H2O B3LYP/6-31G* at optimized geometry
memory 250 mb
molecule h2o {
O
H 1 0.96864
H 1 0.96864 2 103.586
}
set basis 6-31G*
frequencies('b3lyp')
|