#! SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction
#! energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI 
#! for SAPT. This example uses frozen core as well as MP2 natural orbital 
#! approximations.

memory 500 mb

molecule formamide_dimer {
     0 1
     C  -2.018649   0.052883   0.000000
     O  -1.452200   1.143634   0.000000
     N  -1.407770  -1.142484   0.000000
     H  -1.964596  -1.977036   0.000000
     H  -0.387244  -1.207782   0.000000
     H  -3.117061  -0.013701   0.000000
     --
     0 1
     C   2.018649  -0.052883   0.000000
     O   1.452200  -1.143634   0.000000
     N   1.407770   1.142484   0.000000
     H   1.964596   1.977036   0.000000
     H   0.387244   1.207782   0.000000
     H   3.117061   0.013701   0.000000
     units angstrom
}

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

set sapt {
    freeze_core   true
    nat_orbs_t3   true
}

energy('sapt2+(3)')

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")
ESAPT0 = psi4.get_variable("SAPT SAPT0 ENERGY")
ESAPT2 = psi4.get_variable("SAPT SAPT2 ENERGY")
ESAPT2p = psi4.get_variable("SAPT SAPT2+ ENERGY")
ESAPT2pp3 = psi4.get_variable("SAPT SAPT2+(3) ENERGY")


