SAPT(DFT) calculations with Psi4

<code python pyr2_saptdft.psi4>
#! SAPT(DFT)

Memory 10 gb


molecule dimer {
      H1     -3.87454677       2.40829326       0.00000000
      H2     -4.05745524      -2.27382980       0.00000000
      H3      0.00000000      -4.70080300       0.00000000
      H4      4.05745524      -2.27382980       0.00000000
      H5      3.87454677       2.40829326       0.00000000
      N       0.00000000       2.61319624       0.00000000
      C1     -2.14372406       1.30476509       0.00000000
      C2     -2.24974336      -1.31486189       0.00000000
      C3      0.00000000      -2.65300899       0.00000000
      C4      2.24974336      -1.31486189       0.00000000
      C5      2.14372406       1.30476509       0.00000000
      units bohr
      --
      H1      1.93868492       6.84803923      -0.00000796
      H2      1.75579527      11.53016302      -0.00006678
      H3      5.81326027      13.95711991      -0.00011388
      H4      9.87070575      11.53013040      -0.00009924
      H5      9.68777846       6.84800808      -0.00003896
      N       5.81323087       6.64312067      -0.00002085
      C1      3.66951207       7.95156044      -0.00002892
      C2      3.56350330      10.57118785      -0.00006182
      C3      5.81325204      11.90932590      -0.00008784
      C4      8.06299001      10.57116976      -0.00007981
      C5      7.95696018       7.95154320      -0.00004607
      units bohr
      --
      @Rn     2.90662737       4.62816237      -0.00000978
      units bohr
}

basis {
   assign aug-cc-pVDZ
   assign Rn  mb-set
}

df_basis_scf {
   assign Rn mb-set-ri
}

set {
  scf_type  df
  sapt_dft_functional     PBE
  SAPT_DFT_DO_DHF         True    
  sapt_dft_grac_shift_a   0.12589
  sapt_dft_grac_shift_b   0.12589
}


energy('sapt(dft)',molecule=dimer)

Range-separated calculations

I have not yet tried these, but it should be made possible. One problem may be the AC: at present, the code seems to want it and will not run without the AC.

Psi4: features needed

GGAs in SAPT(DFT: Done
Range-separated functionals in SAPT(DFT): ??? PROBABLY NOT YET
SAPT(DFT) without the AC: NOT YET
Full exch-ind
regularization
third-order terms
hybrid/range-separated kernels