Porphyrin c6f5-Grundsystem UV-Spektrum

UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)

Update: NSTATES=40

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• Logfile: Datei:Tddft-c6f5-niporph-s.log

wichtige Anregungen

State 13

Excited State  13:   Singlet-B3     3.3022 eV  375.47 nm  f=1.0357
    229 ->252         0.12249
    248 ->250        -0.38467
    249 ->251         0.40082

from:

• 
  MO229
• 
  MO248
• 
  MO249

to:

• 
  MO252
• 
  MO250
• 
  MO251

State 14

Excited State  14:   Singlet-B2     3.3081 eV  374.79 nm  f=1.0597
    228 ->252         0.12157
    248 ->251         0.40104
    249 ->250         0.38283

from:

• 
  MO228
• 
  MO248
• 
  MO249

to:

• 
  MO252
• 
  MO251
• 
  MO250

State 27

Excited State  27:   Singlet-B3     4.1053 eV  302.01 nm  f=0.1538
    239 ->250         0.27073
    243 ->250         0.54210
    248 ->255        -0.26075
    249 ->254         0.13007

from:

• 
  MO239
• 
  MO243
• 
  MO248
• 
  MO249

to:

• 
  MO250
• 
  MO250
• 
  MO255
• 
  MO254

State 28

Excited State  28:   Singlet-B2     4.1349 eV  299.85 nm  f=0.1626
    239 ->251         0.24994
    243 ->251         0.58947
    249 ->255        -0.17735

from:

• 
  MO239
• 
  MO243
• 
  MO249

to:

• 
  MO252
• 
  MO251
• 
  MO255

alle Anregungen

Excited State   1:   Singlet-A      2.0969 eV  591.26 nm  f=0.0000
    245 ->252         0.59833
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State   2:   Singlet-B2     2.3369 eV  530.55 nm  f=0.0001
    232 ->252         0.14223
    234 ->252         0.28579
    247 ->252         0.54104

Excited State   3:   Singlet-B3     2.3385 eV  530.19 nm  f=0.0001
    231 ->252         0.13446
    233 ->252         0.28377
    246 ->252         0.54261

Excited State   4:   Singlet-B2     2.4162 eV  513.14 nm  f=0.0005
    248 ->251        -0.49369
    249 ->250         0.51453

Excited State   5:   Singlet-B3     2.4186 eV  512.63 nm  f=0.0005
    248 ->250         0.50693
    249 ->251         0.50053

Excited State   6:   Singlet-B1     2.8383 eV  436.82 nm  f=0.0000
    230 ->252        -0.55972
    239 ->252         0.12507
    243 ->252         0.17792
    248 ->252         0.35384

Excited State   7:   Singlet-B1     2.9304 eV  423.10 nm  f=0.0000
    246 ->250         0.56963
    247 ->251        -0.38023

Excited State   8:   Singlet-B2     2.9820 eV  415.78 nm  f=0.0003
    245 ->250         0.70283

Excited State   9:   Singlet-B1     2.9876 eV  415.00 nm  f=0.0000
    246 ->250         0.38930
    247 ->251         0.57653

Excited State  10:   Singlet-B3     3.0103 eV  411.86 nm  f=0.0005
    245 ->251         0.70304

Excited State  11:   Singlet-A      3.0575 eV  405.51 nm  f=0.0000
    246 ->251        -0.43999
    247 ->250         0.52482

Excited State  12:   Singlet-A      3.2684 eV  379.34 nm  f=0.0000
    246 ->251         0.50480
    247 ->250         0.41849
    249 ->252         0.14861

Excited State  13:   Singlet-B3     3.3022 eV  375.47 nm  f=1.0357
    229 ->252         0.12249
    248 ->250        -0.38467
    249 ->251         0.40082

Excited State  14:   Singlet-B2     3.3081 eV  374.79 nm  f=1.0597
    228 ->252         0.12157
    248 ->251         0.40104
    249 ->250         0.38283

Excited State  15:   Singlet-A      3.4039 eV  364.24 nm  f=0.0000
    246 ->251        -0.10278
    249 ->252         0.68632

Excited State  16:   Singlet-B1     3.5043 eV  353.81 nm  f=0.0000
    230 ->252         0.35508
    248 ->252         0.59725

Excited State  17:   Singlet-B3     3.6590 eV  338.85 nm  f=0.0201
    244 ->250         0.67653

Excited State  18:   Singlet-B2     3.6876 eV  336.22 nm  f=0.0322
    244 ->251         0.67451

Excited State  19:   Singlet-B1     3.9091 eV  317.17 nm  f=0.0146
    248 ->253         0.67873
    248 ->257        -0.11508

Excited State  20:   Singlet-A      3.9134 eV  316.82 nm  f=0.0000
    249 ->253         0.67724
    249 ->257        -0.12435

Excited State  21:   Singlet-B3     4.0359 eV  307.20 nm  f=0.0012
    243 ->250        -0.12832
    249 ->254         0.68753

Excited State  22:   Singlet-B2     4.0386 eV  307.00 nm  f=0.0078
    248 ->254         0.69462

Excited State  23:   Singlet-B2     4.0614 eV  305.28 nm  f=0.0001
    243 ->251         0.16293
    249 ->255         0.67228

Excited State  24:   Singlet-B3     4.0644 eV  305.05 nm  f=0.0224
    239 ->250         0.13660
    243 ->250         0.21094
    248 ->255         0.64696

Excited State  25:   Singlet-B1     4.0780 eV  304.03 nm  f=0.0003
    249 ->256         0.70373

Excited State  26:   Singlet-A      4.0831 eV  303.65 nm  f=0.0000
    248 ->256         0.70150

Excited State  27:   Singlet-B3     4.1053 eV  302.01 nm  f=0.1538
    239 ->250         0.27073
    243 ->250         0.54210
    248 ->255        -0.26075
    249 ->254         0.13007

Excited State  28:   Singlet-B2     4.1349 eV  299.85 nm  f=0.1626
    239 ->251         0.24994
    243 ->251         0.58947
    249 ->255        -0.17735

Excited State  29:   Singlet-B1     4.1994 eV  295.24 nm  f=0.0034
    241 ->251        -0.36308
    242 ->250         0.59456

Excited State  30:   Singlet-A      4.2026 eV  295.02 nm  f=0.0000
    241 ->250         0.57472
    242 ->251        -0.39368