#! Test Gibbs free energies at 298 K of N2, H2O, and CH4.

memory 500 mb


molecule N2 {
  N
  N 1 1.1
}

set globals {
  basis 3-21G
  max_disp_g_convergence = 1e-5
  scf_type pk
}

optimize('scf')
frequencies('scf')

#

molecule H2O {
 0 1
 H
 O 1 1.0
 H 2 1.0 1 109.5
}

set globals {
  basis 3-21G
  max_disp_g_convergence = 1e-5
}

optimize('scf')
frequencies('scf')

#

molecule nh3 {
  N         -0.000000000075    -0.055054563313     0.000000000000
  H         -0.477097924216     0.254982462134    -0.826357845779
  H         -0.477097924216     0.254982462134     0.826357845779
  H          0.954195849480     0.254982462271     0.000000000000
}

set globals {
  basis 3-21G
  max_disp_g_convergence = 1e-5
}

optimize('scf')
frequencies('scf')

#

molecule CH4 {
   C
   H 1 r
   H 1 r 2 TDA
   H 1 r 2 TDA 3 120
   H 1 r 2 TDA 4 120
   r = 1.09
}

set globals {
  basis 3-21G
  max_disp_g_convergence = 1e-5
}

optimize('scf')
frequencies('scf')

