TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B2 | 0.916 | 3.548 eV |
| ▸ | S2 | B1 | 0.000 | 4.041 eV |
| ▸ | S3 | A1 | 0.006 | 4.462 eV |
| ▸ | S4 | A2 | 0.000 | 4.795 eV |
| ▸ | S5 | A1 | 0.006 | 4.966 eV |
| ▸ | S6 | B2 | 0.067 | 4.971 eV |
| ▸ | S7 | A1 | 0.073 | 5.178 eV |
| ▸ | S8 | A2 | 0.000 | 5.205 eV |
| ▸ | S9 | B1 | 0.000 | 5.213 eV |
| ▸ | S10 | A1 | 0.196 | 5.253 eV |
| ▸ | S11 | A2 | 0.000 | 5.318 eV |
| ▸ | S12 | A2 | 0.000 | 5.936 eV |
| ▸ | S13 | B2 | 0.009 | 6.040 eV |
| ▸ | S14 | B2 | 0.006 | 6.099 eV |
| ▸ | S15 | B1 | 0.000 | 6.149 eV |
| ▸ | S16 | A1 | 0.000 | 6.221 eV |
| ▸ | S17 | A2 | 0.000 | 6.318 eV |
| ▸ | S18 | B1 | 0.000 | 6.357 eV |
| ▸ | S19 | B2 | 0.000 | 6.422 eV |
| ▸ | S20 | B2 | 0.061 | 6.609 eV |
| ▸ | S21 | A1 | 0.060 | 6.624 eV |
| ▸ | S22 | A2 | 0.000 | 6.720 eV |
| ▸ | S23 | B1 | 0.000 | 6.734 eV |
| ▸ | S24 | A2 | 0.000 | 6.902 eV |
| ▸ | S25 | B2 | 0.008 | 6.905 eV |
| ▸ | S26 | B1 | 0.013 | 6.956 eV |
| ▸ | S27 | A2 | 0.000 | 6.987 eV |
| ▸ | S28 | B1 | 0.000 | 6.988 eV |
| ▸ | S29 | B1 | 0.002 | 7.040 eV |
| ▸ | S30 | A2 | 0.000 | 7.162 eV |
| ▸ | S31 | B1 | 0.000 | 7.169 eV |
| ▸ | S32 | A2 | 0.000 | 7.247 eV |
| ▸ | S33 | B2 | 0.018 | 7.293 eV |
| ▸ | S34 | B1 | 0.000 | 7.327 eV |
| ▸ | S35 | A1 | 0.002 | 7.328 eV |
| ▸ | S36 | B2 | 0.413 | 7.400 eV |
| ▸ | S37 | B1 | 0.001 | 7.402 eV |
| ▸ | S38 | A2 | 0.000 | 7.445 eV |
| ▸ | S39 | B1 | 0.000 | 7.470 eV |
| ▸ | S40 | A1 | 0.001 | 7.507 eV |
| ▸ | S41 | A2 | 0.000 | 7.522 eV |
| ▸ | S42 | B1 | 0.001 | 7.567 eV |
| ▸ | S43 | B2 | 0.259 | 7.631 eV |
| ▸ | S44 | B1 | 0.003 | 7.635 eV |
| ▸ | S45 | A2 | 0.000 | 7.700 eV |
| ▸ | S46 | A1 | 0.007 | 7.732 eV |
| ▸ | S47 | B1 | 0.000 | 7.872 eV |
| ▸ | S48 | B2 | 0.973 | 7.881 eV |
| ▸ | S49 | A2 | 0.000 | 7.911 eV |
| ▸ | S50 | A2 | 0.000 | 7.957 eV |
| ▸ | S51 | B1 | 0.000 | 8.029 eV |
| ▸ | S52 | A1 | 0.031 | 8.037 eV |
| ▸ | S53 | A2 | 0.000 | 8.072 eV |
| ▸ | S54 | B1 | 0.000 | 8.114 eV |
| ▸ | S55 | A1 | 0.155 | 8.157 eV |
| ▸ | S56 | B1 | 0.000 | 8.215 eV |
| ▸ | S57 | A2 | 0.000 | 8.215 eV |
| ▸ | S58 | B2 | 0.055 | 8.232 eV |
| ▸ | S59 | A1 | 0.053 | 8.276 eV |
| ▸ | S60 | A2 | 0.000 | 8.318 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -208620.49
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 06:58:07
Legacy ID None
System
Full Name 3-Oligoselenophene
Short Name 3se
Formula C12H8Se3
Mass 389.1 u
Point Group C2v
Orientation yz
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1790 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix