
Harmonic Vibrational Analysis, frequency()
and hessian()
ΒΆ
- Psi4 Native Hessian Methods
For further discussion of vibrational and thermochemical analysis, see Sec. Vibrational and Thermochemical Analysis.
frequency()
is the only command most users will ever
need to access directly to perform frequency calculations. Behind
the scenes, frequency()
is a light wrapper over
hessian()
that computes the Hessian then adds a
thermochemical analysis.