C6f5-ps-py singlett 25 UV-Spektrum: Unterschied zwischen den Versionen
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== UV-VIS (B3LYP/LANL2DZ//PBE//TZVP) == | == UV-VIS (B3LYP/LANL2DZ//PBE//TZVP) == | ||
'''Update''' NSTATES= | '''Update''' NSTATES=40 | ||
[[Datei:tddft-c6f5-niporph-cis-25-s.uv.png | 600px]] | [[Datei:tddft-c6f5-niporph-cis-25-s.uv.png | 600px]] | ||
Version vom 28. Juli 2010, 11:34 Uhr
UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)
Update NSTATES=40
<jmol>
<jmolApplet> <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> </jmolApplet>
</jmol>
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wichtige Anregungen
State 4
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
from:
-
MO274 -
MO275 -
MO276 -
MO276
to:
-
MO279 -
MO279
-
MO278 -
MO279
State 13
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
from:
-
MO274
-
MO274
-
MO275
-
MO275
-
MO276
to:
-
MO277 -
MO279
-
MO278
-
MO279
-
MO279
State 17
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
from:
-
MO270 -
MO271 -
MO274
-
MO274
-
MO275
-
MO275
to:
-
MO278
-
MO278
-
MO277
-
MO278
-
MO278
-
MO279
State 18
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
-
MO271
-
MO274
-
MO274
-
MO274
-
MO274
-
MO275
to:
-
MO277
-
MO277
-
MO278
-
MO279
-
MO280 -
MO277
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