#! STO-3G frequencies for H2O by finite-differences of gradients

molecule h2o {
  0 1
  O
  H 1 0.9894093
  H 1 0.9894093 2 100.02688
}

set globals {
  basis sto-3g
  d_convergence 11
  scf_type pk
}



# Compute all frequencies with default 3-point formula.
frequencies('scf', dertype=1)



# Compute A1 frequencies only.
frequencies('scf', dertype=1, irrep=1)



# Compute B2 frequency only.
frequencies('scf', dertype=1, irrep=4)



# Compute all frequencies with 5-point formula.
set findif { points 5 }

frequencies('scf', dertype=1)



clean()

