#! ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the 
#! CN radical, with Cartesian input.

memory 250 mb

molecule CN {
  units bohr
  0 2
  C  0.000000000000      0.000000000000      1.195736583480
  N  0.000000000000      0.000000000000     -1.024692078304
}

set globals {
  reference rohf
  basis cc-pVDZ
  docc [4, 0, 1, 1]
  socc [1, 0, 0, 0]
  freeze_core true
  semicanonical true
  
  r_convergence 10
  e_convergence 10
  d_convergence 10
}

energy('ccsd')


