#! SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF
#! and cc-pVDZ-RI for SAPT.  Monomer geometries are specified using Cartesian coordinates.


molecule ethene_ethyne {
     0 1
     C     0.000000    -0.667578    -2.124659
     C     0.000000     0.667578    -2.124659
     H     0.923621    -1.232253    -2.126185
     H    -0.923621    -1.232253    -2.126185
     H    -0.923621     1.232253    -2.126185
     H     0.923621     1.232253    -2.126185
     --
     0 1
     C     0.000000     0.000000     2.900503
     C     0.000000     0.000000     1.693240
     H     0.000000     0.000000     0.627352
     H     0.000000     0.000000     3.963929
     units angstrom
}

# this molecule will crash test if molecule passing broken
molecule barrier {
 0 1
 He  0, 0 0
}

set {
    basis         cc-pvdz
    guess         sad
    scf_type      df
    sad_print     2
    d_convergence 11
    puream        true
    print         1
}

energy('sapt0', molecule=ethene_ethyne)

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

