#! SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy,
#! using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for
#! SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0
#! electrostatics and induction. This example uses frozen core as well as
#! asyncronous I/O while forming the DF integrals and CPHF coefficients.

memory 250 mb

molecule benzene_methane {
     0 1
     C     1.3932178    0.0362913   -0.6332803
     C     0.7280364   -1.1884015   -0.6333017
     C    -0.6651797   -1.2247077   -0.6332803
     C    -1.3932041   -0.0362972   -0.6333017
     C    -0.7280381    1.1884163   -0.6332803
     C     0.6651677    1.2246987   -0.6333017
     H     2.4742737    0.0644484   -0.6317240
     H     1.2929588   -2.1105409   -0.6317401
     H    -1.1813229   -2.1750081   -0.6317240
     H    -2.4742614   -0.0644647   -0.6317401
     H    -1.2929508    2.1105596   -0.6317240
     H     1.1813026    2.1750056   -0.6317401
     --
     0 1
     C     0.0000000    0.0000000    3.0826195
     H     0.5868776    0.8381742    3.4463772
     H    -1.0193189    0.0891638    3.4463772
     H     0.0000000    0.0000000    1.9966697
     H     0.4324413   -0.9273380    3.4463772
     units angstrom
}

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

set sapt {
    freeze_core   true
    aio_cphf      true
    aio_df_ints   true
}

energy('sapt0')

Eelst = psi4.get_variable("SAPT ELST ENERGY")
Eexch = psi4.get_variable("SAPT EXCH ENERGY")
Eind  = psi4.get_variable("SAPT IND ENERGY")
Edisp = psi4.get_variable("SAPT DISP ENERGY")
ET    = psi4.get_variable("SAPT SAPT0 ENERGY")


