C6f5-ps-py singlett 27 UV-Spektrum: Unterschied zwischen den Versionen
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== UV-VIS (B3LYP/LANL2DZ//PBE//TZVP) == | == UV-VIS (B3LYP/LANL2DZ//PBE//TZVP) == | ||
NSTATES=10 | |||
[[Datei:tddft-c6f5-niporph-cis-27-s.uv.png | 600px]] | [[Datei:tddft-c6f5-niporph-cis-27-s.uv.png | 600px]] | ||
<jmol> | <jmol> | ||
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== Download == | == Download == | ||
* Logfile: [[Datei:tddft-c6f5-niporph-cis-27-s.log]] | * 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:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:27-cis-s.MO275.png | MO275 | |||
Datei:27-cis-s.MO276.png | MO276 | |||
Datei:27-cis-s.MO276.png | MO276 | |||
</gallery> | |||
====to:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:27-cis-s.MO279.png | MO279 | |||
Datei:27-cis-s.MO278.png | MO278 | |||
Datei:27-cis-s.MO279.png | MO279 | |||
</gallery> | |||
== 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 | |||
Aktuelle Version vom 26. Juli 2010, 20:39 Uhr
UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)
NSTATES=10
<jmol>
<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> </jmolApplet>
</jmol>
Download
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