#! SAPT0 open-shell computation of H2O-HO2 interaction energy #! First with cc-pVDZ and density fitted integrals with UHF #! Then with 6-31g and direct integrals, except for dispersion #! that is computed with cc-pVDZ-ri density fitting with UHF. memory 12 GB molecule { 0 1 C -0.04612900 5.47122900 -0.16549900 N 1.13982500 4.87465700 -0.17468600 N -1.22887500 4.86885100 -0.14662400 C 1.09047400 3.53624000 -0.15820300 C -1.17345900 3.53049300 -0.13187100 N -0.03945900 2.82771700 -0.13247500 C 2.37432300 2.79673000 -0.16564800 C 3.58523800 3.49650500 -0.14696000 C 2.37619300 1.40208700 -0.18756900 C 4.78925700 2.80046800 -0.14633800 C 3.58524900 0.70684300 -0.18191900 C 4.79437000 1.40948600 -0.16203900 C 3.58857600 -0.77486800 -0.18903200 N 4.77479300 -1.39660500 -0.19613000 N 2.41255100 -1.40431300 -0.18377700 C 4.70452600 -2.72227400 -0.19668300 C 2.46044600 -2.73706000 -0.18261900 N 3.59431900 -3.45021100 -0.18919700 C 1.17775800 -3.47912500 -0.16736900 C 1.17930800 -4.87779300 -0.14939600 C -0.03188300 -2.78431500 -0.16622800 C -0.02501800 -5.57315000 -0.12898200 C -1.23792200 -3.48491600 -0.14111800 C -1.23283700 -4.88341100 -0.12355500 C -2.52350700 -2.74782200 -0.12837400 N -3.65475900 -3.46496900 -0.11499900 N -2.47994000 -1.41508400 -0.12743800 C -4.76727900 -2.74047800 -0.09960200 C -3.65765900 -0.78931400 -0.10999500 N -4.84189100 -1.41507800 -0.09547900 C -3.65838100 0.69237700 -0.10531800 C -4.86969800 1.39127100 -0.08396600 C -2.45098600 1.39066700 -0.12086300 C -4.86891900 2.78224500 -0.07821700 C -2.45396300 2.78565400 -0.11437700 C -3.66698400 3.48174000 -0.09342000 H -0.04891200 6.55600200 -0.17592700 H 3.56614400 4.57773800 -0.13192700 H 1.44145900 0.86080700 -0.20690500 H 5.72580100 3.34282400 -0.13110500 H 5.72341000 0.85612200 -0.15798900 H 5.64505100 -3.26257400 -0.20354500 H 2.12540700 -5.40150000 -0.15128000 H -0.03577800 -1.70383900 -0.18523200 H -0.02230100 -6.65550900 -0.11552700 H -2.17637100 -5.41145000 -0.10498800 H -5.70602600 -3.28382300 -0.08906300 H -5.79694500 0.83501200 -0.07187000 H -1.51524900 0.85158500 -0.13530300 H -5.80697300 3.32194900 -0.06146500 H -3.65137100 4.56311500 -0.08929500 -- 0 2 N 0.04235600 0.00048000 1.99481600 O 1.03170500 -0.08770500 2.56553700 units bohr symmetry c1 no_reorient no_com } set { reference uhf scf_type df guess gwh basis cc-pVDZ df_basis_scf cc-pVDZ-jkfit df_basis_sapt cc-pVDZ-ri stability_analysis follow } energy('sapt0') 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("SAPT ENERGY")