<> Navigation: * [[AJMPublic/camcasp|CamCASP]] * [[AJMGrpOnly|AJM main]] = SAPT(DFT) calculations with Psi4 = [[attachment: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'''