C6f5-ps-py singlett 25 UV-Spektrum

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

NSTATES=20

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  <title>tddft-c6f5-niporph-cis-25-s</title><color>white</color>
  <script>set frank false;</script>
  <size>200</size>
  <uploadedFileContents>tddft-c6f5-niporph-cis-25-s.log</uploadedFileContents>
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• Logfile: Datei:Tddft-c6f5-niporph-cis-25-s.log

alle Anregungen

Excited State   1:   Singlet-A      2.0547 eV  603.43 nm  f=0.0000
    269 ->280        -0.50094
    270 ->280        -0.31798
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-A      2.2775 eV  544.38 nm  f=0.0001
    253 ->280         0.15672
    254 ->280         0.16931
    255 ->280         0.21777
    271 ->280        -0.13196
    272 ->280         0.18985
    273 ->280         0.47946

Excited State   3:   Singlet-A      2.2798 eV  543.84 nm  f=0.0000
    252 ->280         0.12445
    253 ->280        -0.17480
    254 ->280         0.21315
    271 ->280         0.15398
    272 ->280         0.49449
    273 ->280        -0.14750

Excited State   4:   Singlet-A      2.3230 eV  533.72 nm  f=0.0109
    274 ->279         0.12284
    275 ->279         0.15198
    276 ->278        -0.26064
    276 ->279         0.53578

Excited State   5:   Singlet-A      2.3992 eV  516.77 nm  f=0.0035
    274 ->277        -0.25703
    274 ->278        -0.35371
    275 ->277        -0.30056
    275 ->278         0.31103
    276 ->277         0.35934

Excited State   6:   Singlet-A      2.4121 eV  514.01 nm  f=0.0011
    274 ->277         0.36399
    274 ->278        -0.28291
    275 ->277        -0.35392
    275 ->278        -0.32545
    276 ->278         0.23689

Excited State   7:   Singlet-A      2.4858 eV  498.77 nm  f=0.0010
    274 ->277         0.26407
    275 ->277         0.27238
    275 ->278        -0.12034
    276 ->277         0.57827

Excited State   8:   Singlet-A      2.5565 eV  484.98 nm  f=0.0027
    274 ->278         0.19160
    275 ->278         0.22928
    276 ->278         0.58495
    276 ->279         0.22345

Excited State   9:   Singlet-A      2.7901 eV  444.37 nm  f=0.0000
    251 ->280         0.55762
    264 ->280         0.15515
    265 ->280         0.10525
    274 ->280         0.11648
    275 ->280         0.32895
    276 ->280        -0.14517

Excited State  10:   Singlet-A      2.9860 eV  415.22 nm  f=0.0005
    271 ->277        -0.19338
    272 ->277        -0.29183
    272 ->278        -0.29031
    273 ->277         0.48427
    273 ->278        -0.17046

Excited State  11:   Singlet-A      3.0451 eV  407.16 nm  f=0.0054
    271 ->278         0.12735
    272 ->277         0.48577
    273 ->277         0.17275
    273 ->278        -0.42278

Excited State  12:   Singlet-A      3.0576 eV  405.50 nm  f=0.0006
    269 ->277         0.56205
    270 ->277         0.39361
    271 ->277        -0.12927

Excited State  13:   Singlet-A      3.0669 eV  404.26 nm  f=0.0854
    274 ->277        -0.14349
    274 ->279         0.11623
    275 ->278        -0.16097
    275 ->279         0.60482
    276 ->279        -0.19493

Excited State  14:   Singlet-A      3.1148 eV  398.05 nm  f=0.0603
    272 ->278        -0.10360
    274 ->278        -0.15839
    274 ->279         0.62770
    275 ->277         0.11812
    275 ->279        -0.14899
    276 ->279        -0.10219

Excited State  15:   Singlet-A      3.1274 eV  396.44 nm  f=0.0008
    269 ->278         0.51913
    270 ->278         0.36861
    271 ->278        -0.14565
    272 ->278        -0.17746
    273 ->277        -0.13066

Excited State  16:   Singlet-A      3.1304 eV  396.07 nm  f=0.0007
    269 ->278         0.21964
    270 ->278         0.13224
    272 ->278         0.50024
    273 ->277         0.32263
    273 ->278         0.17461
    274 ->279         0.11347

Excited State  17:   Singlet-A      3.2364 eV  383.09 nm  f=0.6023
    270 ->278        -0.13732
    271 ->278        -0.10505
    274 ->277         0.30692
    274 ->278        -0.11741
    275 ->278         0.31462
    275 ->279         0.24028

Excited State  18:   Singlet-A      3.2632 eV  379.95 nm  f=0.6442
    271 ->277         0.23710
    274 ->277         0.11779
    274 ->278         0.31600
    274 ->279         0.20270
    274 ->280        -0.14398
    275 ->277        -0.28518

Excited State  19:   Singlet-A      3.2737 eV  378.73 nm  f=0.0528
    272 ->277        -0.11212
    273 ->278        -0.14138
    274 ->280         0.56655
    275 ->280        -0.28534

Excited State  20:   Singlet-A      3.3224 eV  373.17 nm  f=0.0004
    251 ->280        -0.37104
    274 ->280         0.17006
    275 ->280         0.47828
    276 ->280        -0.27286