#! 6-31G** H2O Test CISD Energy Point

memory 250 mb


molecule h2o {
    O
    H 1 1.00
    H 1 1.00 2 103.1
}

# Perform a detci calc using helper function
set globals {
  basis 6-31G**
  hd_avg hd_kave
}

thisenergy = energy('cisd')


clean()

# Perform same detci calc setting all options explicitly
set globals {
  wfn detci
  basis 6-31G**
}

set detci {
  hd_avg hd_kave
  ex_level 2
}

thisenergy = energy('detci')

