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Unit : kcal/mol

Unit : kcal/mol. 107(vertical from S 0 ). 109. 108. 106. 103. S 1. 95. 92. 92. 88. 87. 90. 87. 84. 73. T 1. 71. 69. 69. 64. 64. 45(42). S 0 : CASSCF at B3LYP geom. (B3LYP Opt energy) T 1 , S 1 : CASSCF at CIS geom Basis set: 6-31+G(d,p) CASSCF(14,12). 25(20). S 0.

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Unit : kcal/mol

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  1. Unit : kcal/mol 107(vertical from S0) 109 108 106 103 S1 95 92 92 88 87 90 87 84 73 T1 71 69 69 64 64 45(42) S0: CASSCF at B3LYP geom. (B3LYP Opt energy) T1, S1: CASSCF at CIS geom Basis set: 6-31+G(d,p) CASSCF(14,12) 25(20) S0 0 (0)

  2. S1 1.Theory ->EOM-CCSD/6-31G(d) 2.Basis set -> TD B3LYP/6-311+G(d,p) 3.orbital

  3. orbital

  4. Unit : kcal/mol ts1 88(63) ts2 67(74) tau 65(57) 113[88] 106[85] 99[86] 103[91](vertical from S0) 98[87] S1 90[119] 89[117] 83[116] 85[82] 79[78] trans 68(63) T1 BOSO 63(57) 45(42) S0, T1: CASSCF at B3LYP geom. (B3LYP Opt energy) S1: CASSCF at CIS geom [TD-B3LYP SP energy] Basis set: 6-31+G(d,p) CASSCF(14,12) 25(20) S0 0 (0)

  5. Unit : kcal/mol 107(vertical from S0) 109 108 106 103 S1 95 92 92 88 87 90 87 84 73 T1 71 69 69 64 64 45(42) S0: CASSCF at B3LYP geom. (B3LYP Opt energy) T1, S1: CASSCF at CIS geom Basis set: 6-31+G(d,p) CASSCF(14,12) 25(20) S0 0 (0)

  6. 119.34(32.09) 117.07(29.82) 84.81(-2.44) 86.07(-1.18) 82.14(-5.11) 78.36(-8.89) 116.39(29.14) ts1 63.14 trans 62.94 ts2 74.30 tau 56.50 T1 BOSO 57.34 41.96 [45.36] 19.84 [25.21] S0 B3LYP/6-31+G** Unit : kcal/mol S1 TD B3LYP(SP) 88.20(-0.95) 87.25(0) [CASSCF] CASSCF(14,12) 0.00[0.00]

  7. First excited state Unit : kcal/mol 118.59(7.76) CIS(S0→S1, SP) 115.28(4.44) 110.84(0) ts3 113.15(9.78) [2.21] CIS(OPT) ts6 110.94(7.56)* [-14.12] trans 108.76(5.39)* [-3.48] ts2 107.68(4.31) [-11.25] ts5 105.59(2.21) [2.54] twisted 105.34(1.97) [-19.10] ts2_R 105.56(2.19) [-18.65] BOSO 103.37(0) [0] tau. 102.14(-1.23) [-14.04] [CASSCF(SP)] TD B3LYP 81.60(0) 81.55(-0.05) 76.81(-4.79) CASSCF(14,12)

  8. Molpro-quickstart • Profile • Born-Oppenheimer approximation • Approximate calculation • Multireference methods • Input structure

  9. Schrödinger eq. → Molpro-quickstart • Profile • Born-Oppenheimer approximation • 假設電子和原子核為獨立運動,彼此座標間沒有相關, 只處理電子波涵數 • Approximate calculation • 1. • 2. • Multireference methods

  10. Input structure *** 表示檔案開始 ! 後為說明項 , 表示到下一個步驟 ; 表示指令終止 Cartesian coordinate, default :bohr Default : spherical harmonics (5d,7f etc) 占滿軌域51個,其中有38個是A對稱,13個是A〞對稱 不作躍遷的軌域有39個,其中有38個是A對稱,1個是A〞對稱 SYM=1表示Cs對稱,State,2表示計算基態與第一激發態 ---表示檔案結束

  11. BOSO 47 — LUMO Excitation : π→ π＊ 46 — HOMO 45

  12. BOSO-twisted 49 48 47 ― LUMO 46 ― HOMO Excitation : π→ π＊ 45 44

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