C6f5-ps-py singlett 27 UV-Spektrum

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

NSTATES=10

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  <title>tddft-c6f5-niporph-cis-27-s</title><color>white</color>
  <script>set frank false;</script>
  <size>200</size>
  <uploadedFileContents>tddft-c6f5-niporph-cis-27-s.log</uploadedFileContents>
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• Logfile: Datei:Tddft-c6f5-niporph-cis-27-s.log

wichtige Anregungen

State 4

Excited State   4:   Singlet-A      2.3082 eV  537.16 nm  f=0.0334
    275 ->279        -0.22094
    276 ->278        -0.19757
    276 ->279         0.54607

from:

• 

  MO275

• 

  MO276

• 

  MO276

to:

• 

  MO279

• 

  MO278

• 

  MO279

alle Anregungen

Excited State   1:   Singlet-A      2.0466 eV  605.82 nm  f=0.0000
    270 ->280        -0.59016
    270 ->281        -0.10183
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      2.2916 eV  541.04 nm  f=0.0002
    252 ->280         0.11739
    254 ->280         0.25109
    272 ->280         0.53044

Excited State   3:   Singlet-A      2.2928 eV  540.75 nm  f=0.0001
    253 ->280         0.12062
    255 ->280         0.27569
    271 ->280         0.15344
    273 ->280         0.50677

Excited State   4:   Singlet-A      2.3082 eV  537.16 nm  f=0.0334
    275 ->279        -0.22094
    276 ->278        -0.19757
    276 ->279         0.54607

Excited State   5:   Singlet-A      2.3892 eV  518.93 nm  f=0.0041
    274 ->277         0.15496
    274 ->278         0.45419
    275 ->277         0.41669
    275 ->278        -0.15027
    276 ->277         0.28219

Excited State   6:   Singlet-A      2.4030 eV  515.96 nm  f=0.0005
    274 ->277         0.46925
    274 ->278        -0.14798
    275 ->277        -0.16505
    275 ->278        -0.42023
    276 ->278        -0.23877

Excited State   7:   Singlet-A      2.5130 eV  493.37 nm  f=0.0000
    275 ->277         0.33341
    276 ->277        -0.61586

Excited State   8:   Singlet-A      2.5681 eV  482.79 nm  f=0.0005
    275 ->278         0.30506
    276 ->278        -0.60140
    276 ->279        -0.17610

Excited State   9:   Singlet-A      2.8114 eV  441.01 nm  f=0.0000
    251 ->280         0.55438
    264 ->280         0.16938
    265 ->280        -0.10125
    275 ->280         0.30997
    276 ->280         0.14903

Excited State  10:   Singlet-A      2.9461 eV  420.84 nm  f=0.0001
    271 ->277         0.11640
    272 ->277        -0.15710
    272 ->278        -0.34143
    273 ->277         0.55939