# https://github.com/psi4/psi4/blob/master/samples/sapt-dft2/input.dat #! SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. memory 360 GiB molecule dimer { C -2.20212500 -0.56206800 -2.83914200 C -2.23292600 -1.93584400 -2.37386700 C -1.04761600 -2.67137500 -2.29131900 C 0.21758400 -2.05797500 -2.66201600 C 0.24689500 -0.73690400 -3.10885300 C -0.98799800 0.02521100 -3.20371900 C 1.22976900 -2.53748400 -1.73679300 C 0.58567600 -3.44504100 -0.79971100 C -0.82263100 -3.52503100 -1.14855700 C 0.97252500 -3.45107200 0.54151300 C 2.01773600 -2.55552100 1.00213500 C 2.62871500 -1.68069500 0.10358700 C 2.22945000 -1.67051400 -1.29213100 C 1.66128800 -2.09449400 2.33613100 C 1.93505900 -0.77905800 2.71813700 C 2.56507200 0.13137900 1.77995400 C 2.90893300 -0.31166100 0.50261300 C 0.95622400 -0.02471300 3.48271900 C -0.25793500 -0.61599600 3.83596100 C -0.54476200 -1.98485800 3.43487900 C 0.39646300 -2.70653300 2.69928500 C 0.98680600 1.35364700 3.01634900 C -0.19868400 2.08508300 2.92139200 C -1.46122000 1.46704000 3.28691400 C -1.49007200 0.14656200 3.73420300 C 1.98377900 1.44859300 1.96365000 C 1.75653200 2.27111200 0.85847500 C 0.52242400 3.02914100 0.75826000 C -0.43671100 2.93981500 1.76785300 C -2.47334300 1.94141000 2.35662900 C -1.84541600 2.84782800 1.42406200 C -2.24420900 2.83922200 0.08309200 C -1.24302600 2.93418000 -0.96488900 C 0.10972700 3.03160100 -0.63714900 C 2.10658100 1.80946900 -0.47396700 C 1.09828500 2.28472500 -1.39985900 C 0.69499000 1.48032200 -2.46707900 C -0.71326500 1.38831300 -2.81181700 C -1.66723200 2.09615900 -2.07257600 C -3.46974000 1.07300000 1.90380600 C -3.92185900 1.10221300 0.53295700 C -3.29707900 1.95025200 -0.36917400 C -2.93356700 1.48324500 -1.72253700 C -1.95323700 -2.06481700 3.08739700 C -2.53202600 -0.75483300 3.27027500 C -3.49832700 -0.30101500 2.36860500 C -2.36911100 -2.85581500 2.01084100 C -3.39180300 -2.38493800 1.09803300 C -3.96430500 -1.13835900 1.29139000 C -4.41391400 -0.26082900 0.17149500 C -0.03484100 -3.53955300 1.58712400 C -1.38685100 -3.60725100 1.24942400 C -1.79424900 -3.59869600 -0.14460800 C -3.03191100 -2.85128800 -0.25512600 C 2.25730500 -0.29388100 -1.75808800 C 2.67702200 0.54767500 -0.65118700 C 1.28976300 0.16500800 -2.65189000 C -3.25821100 -2.05450400 -1.36601400 C -3.20920900 0.18538800 -2.12530200 C -4.01850400 -0.77028500 -1.31348400 C -5.45551900 -0.59770800 -0.86962300 C -6.25419300 0.56428200 -1.46778200 C -7.29146800 1.13117700 -0.49379400 C -8.05243500 2.31222600 -1.09415100 C -9.07846400 2.88409400 -0.13648500 O -9.73687300 3.92224200 -0.70067500 C -10.73430900 4.53913300 0.13130200 H -11.16011900 5.34430000 -0.46849400 H -11.50622800 3.81516100 0.40798300 H -10.28174200 4.93679700 1.04429900 O -9.29640400 2.48332300 0.98644500 H -8.57368500 2.02534100 -2.01714300 H -7.36951400 3.12312200 -1.38083800 H -6.79163700 1.45575400 0.42651400 H -8.00318000 0.35396000 -0.19745800 H -5.57604500 1.36399100 -1.78137700 H -6.74603700 0.19757700 -2.37819700 C -6.26967300 -1.85201100 -0.67488000 C -6.42990100 -2.74678400 -1.73964300 C -7.23527200 -3.87665500 -1.60127400 C -7.89130800 -4.12373500 -0.39307400 C -7.73758100 -3.23579200 0.67286700 C -6.92977000 -2.10638300 0.53244800 H -5.90986900 -2.55837100 -2.67542300 H -7.34636500 -4.56591500 -2.43397400 H -8.51616400 -5.00579000 -0.28241100 H -8.24326800 -3.42167700 1.61638100 H -6.80406400 -1.42043800 1.36493300 -- 0 1 Zn 5.18617379 0.40615730 -0.23827246 N 5.33696079 -1.21946470 -1.46568646 N 5.59236779 -0.78494270 1.38450054 N 5.03015579 2.02984930 0.98842654 N 4.94032979 1.61775630 -1.87832446 C 5.17334879 -1.23332970 -2.82934446 C 5.52325979 -2.52359370 -1.07705946 C 5.74969879 -2.14843370 1.37729954 C 5.58132679 -0.39587270 2.70027454 C 5.09030479 2.02660930 2.36015554 C 4.73993379 3.31674330 0.60798654 C 4.67011879 2.96297930 -1.86088946 C 4.83869579 1.21150830 -3.18541746 C 5.25085179 -2.59182670 -3.31672346 C 4.95337479 -0.10767270 -3.62437146 C 5.46734279 -3.39022470 -2.23242946 C 5.72411979 -2.95060470 0.23632854 C 5.87481279 -2.63364570 2.73389254 C 5.76992379 -1.54851070 3.55315954 C 5.35296579 0.90545930 3.14942954 C 4.82329179 3.35507130 2.86348854 C 4.60641379 4.15353130 1.77906954 C 4.58134679 3.74770130 -0.71046346 C 4.42025579 3.42944530 -3.20678446 C 4.52523379 2.34500230 -4.02700246 H 5.15014679 -2.88371070 -4.35457446 H 4.83413479 -0.27975670 -4.69026746 H 5.57942379 -4.46685370 -2.20449446 H 5.84755879 -4.01914570 0.38776154 H 6.01009979 -3.67177070 3.01040554 H 5.80235179 -1.51977370 4.63510754 H 5.35774679 1.05788330 4.22497554 H 4.80359279 3.62779130 3.91116154 H 4.37369779 5.21084730 1.76121354 H 4.34258879 4.79771430 -0.85372446 H 4.18349679 4.45169430 -3.47408046 H 4.39146979 2.30107030 -5.10062346 units angstrom } set { basis aug-cc-pvdz e_convergence 1e-8 d_convergence 1e-8 sapt_dft_grac_shift_a 0.136 sapt_dft_grac_shift_b 0.136 SAPT_DFT_FUNCTIONAL b3lyp-d3 SAPT_DFT_MP2_DISP_ALG FISAPT } energy('sapt(dft)', molecule=dimer)