#! BCCD(T) for UO2

memory 4000 mb

molecule {
2  1
U    0.000000000    0.000000000    0.000000000
O    0.000000000    0.000000000    1.794048346
O    0.000000000    0.000000000   -1.794048346
}

set {
  reference rhf
  basis uo2_avdzdk3
  basis_relativistic uo2_avdzdk3_uncon
  docc [15,3,4,4,1,10,8,8]
  relativistic dkh
  dkh_order 3
  print_MOs true
  print 2
  scf_type pk
  guess core
}

energy('scf')

clean()

molecule {
0  3
U    0.000000000    0.000000000    0.000000000
O    0.000000000    0.000000000    1.794048346
O    0.000000000    0.000000000   -1.794048346
}

set {
  reference rohf
  basis uo2_avdzdk3
  basis_relativistic uo2_avdzdk3_uncon
  docc [15,3,4,4,1,10,8,8]
  socc [1,0,0,0,0,0,0,1]
  frozen_docc [9,2,2,2,1,6,5,5]
  relativistic dkh
  dkh_order 3
  print_MOs true
  guess read
  print 2
  SCF_TYPE PK
}

energy('scf')
clean()

set {
  reference rohf
  basis uo2_awcvtzdk3
  basis_relativistic uo2_awcvtzdk3_uncon
  docc [15,3,4,4,1,10,8,8]
  socc [1,0,0,0,0,0,0,1]
  frozen_docc [9,2,2,2,1,6,5,5]
  relativistic dkh
  dkh_order 3
  print_MOs true
  guess read
  print 2
  SCF_TYPE PK
}

#energy('scf')
#energy('ccsd(t)')
energy('bccd(t)')

# Psi4:  Ag B1g B2g B3g Au B1u B2u B3u
# Molpro: Ag B3u B2u B1g B1u B2g B3g Au