#! SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water
#! dimer.

memory 250 mb

molecule water_dimer {
     0 1
     O  -1.551007  -0.114520   0.000000
     H  -1.934259   0.762503   0.000000
     H  -0.599677   0.040712   0.000000
     --
     0 1
     O   1.350625   0.111469   0.000000
     H   1.680398  -0.373741  -0.758561
     H   1.680398  -0.373741   0.758561
     units angstrom
}

set globals {
    basis         aug-cc-pvtz
    df_basis_scf  aug-cc-pvtz-jkfit
    df_basis_sapt aug-cc-pvtz-ri
    df_basis_elst aug-cc-pvtz-jkfit
    guess         sad
    scf_type      df
    puream        true
    print         1
    basis_guess   true
}

energy('sapt0-ct')

ECT = psi4.get_variable("SAPT CT ENERGY")



