1 2echo 'VEM/SMD/TDDFT-B3LYP/6-311+G(d) vertical excitation energy - acetone in acetonitrile and also in gas at the ground-state geometry' 3 4start ActnAcntrl_VEMExc_TDB3LYP 5 6geometry nocenter 7 O 0.00000 0.00000 1.40052 8 C 0.00000 0.00000 0.18938 9 C 0.00000 1.29054 -0.60972 10 C 0.00000 -1.29054 -0.60972 11 H 0.00000 2.14865 0.06128 12 H 0.00000 -2.14865 0.06128 13 H 0.87842 1.33868 -1.26162 14 H 0.87842 -1.33868 -1.26162 15 H -0.87842 1.33868 -1.26162 16 H -0.87842 -1.33868 -1.26162 17symmetry c1 18end 19 20basis 21 * library 6-311+G* 22end 23 24dft 25 XC b3lyp 26end 27 28cosmo 29 do_cosmo_smd true 30 do_cosmo_vem 1 31 solvent acetntrl 32end 33 34tddft 35 nroots 10 36 target 1 37 singlet 38 notriplet 39 algorithm 1 40 civecs 41 grad 42 root 1 43 solve_thresh 1d-05 44 end 45end 46 47# Calculation in the liquid phase 48 49task tddft gradient 50 51# Calculation in the gas phase at the same geometry 52 53geometry nocenter 54 O 0.00000 -0.00000 1.40076 55 C 0.00000 0.00000 0.18965 56 C 0.00000 1.29059 -0.60944 57 C 0.00000 -1.29059 -0.60944 58 H 0.00000 2.14875 0.06138 59 H 0.00000 -2.14875 0.06138 60 H 0.87809 1.33798 -1.26194 61 H 0.87809 -1.33798 -1.26194 62 H -0.87809 1.33798 -1.26194 63 H -0.87809 -1.33798 -1.26194 64symmetry c1 65end 66 67cosmo 68off 69end 70 71task tddft energy 72