#! SCF STO-3G finite-difference frequencies from energies

memory 250 mb

molecule h2o {
  symmetry c1
  O
  H 1 0.9894093
  H 1 0.9894093 2 100.02688
}

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



# Frequencies by 3-pt formula in C1 point group.
set globals { points 3 }
set findif {print 3}

frequencies('scf',dertype=0)



## Frequencies by 5-pt formula in C1 point group.
#molecule h2o {
#  symmetry c1
#  O
#  H 1 0.9894093
#  H 1 0.9894093 2 100.02688
#}
#
#set globals { points 5 }
#
#frequencies('scf',dertype=1)
#
#
#clean()
#
## Frequencies by 3-pt formula in C2v.
#molecule h2o {
#  O
#  H 1 0.9894093
#  H 1 0.9894093 2 100.02688
#}
#
#set globals { points 3 }
#
#frequencies('scf',dertype=1)
#
#
## Frequencies by 5-pt formula in C2v.
#molecule h2o {
#  O
#  H 1 0.9894093
#  H 1 0.9894093 2 100.02688
#}
#
#set globals { points 5 }
#
#frequencies('scf',dertype=1)
#
#
## Frequencies by 5-pt formula for A1 irrep only.
#molecule h2o {
#  O
#  H 1 0.9894093
#  H 1 0.9894093 2 100.02688
#}
#
#set globals { points 5 }
#
#
#frequencies('scf', dertype=1, irrep=1)
#
#
#
#clean()
#
## Frequencies by 5-pt formula for B2 irrep only.
#molecule h2o {
#  O
#  H 1 0.9894093
#  H 1 0.9894093 2 100.02688
#}
#
#set globals { points 5 }
#
#
#frequencies('scf', dertype=1, irrep=4)
#
#
#clean()

