#! RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input.
#! After the computation, the checkpoint file is renamed, using the PSIO handler.

memory 250 mb


molecule bh {
    b      0.0000        0.0000        0.0000
    h      0.0000        0.0000        1.0000
}

set {
   docc [3, 0, 0, 0]
   basis cc-pvqz
   freeze_core true
   r_convergence 10
   e_convergence 10
   d_convergence 10
}

energy('ccsd(t)')


#Here's a demonstration of how to print an manipulate the files used by Psi
psi4_io.print_out()
psi4.IO.change_file_namespace(32, 'bh', 'cool')
psi4_io.print_out()
