Quelltext der Seite C6f5-ps-py singlett 27 UV-Spektrum

== UV-VIS (B3LYP/LANL2DZ//PBE//TZVP) ==
NSTATES=10

[[Datei:tddft-c6f5-niporph-cis-27-s.uv.png | 600px]]
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  <jmolApplet>
   <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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</jmol>

== Download ==
* Logfile: [[Datei:tddft-c6f5-niporph-cis-27-s.log]]

== wichtige Anregungen ==

=== State 4 ===

== 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