TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | A1 | 0.109 | 3.049 eV |
| ▸ | S2 | B1 | 0.002 | 3.728 eV |
| ▸ | S3 | B1 | 0.028 | 4.122 eV |
| ▸ | S4 | B1 | 0.371 | 4.594 eV |
| ▸ | S5 | A1 | 0.021 | 5.004 eV |
| ▸ | S6 | B2 | 0.000 | 5.029 eV |
| ▸ | S7 | A2 | 0.000 | 5.035 eV |
| ▸ | S8 | B1 | 3.772 | 5.055 eV |
| ▸ | S9 | A1 | 0.010 | 5.136 eV |
| ▸ | S10 | A1 | 0.000 | 5.380 eV |
| ▸ | S11 | A1 | 0.001 | 5.690 eV |
| ▸ | S12 | A1 | 0.015 | 5.811 eV |
| ▸ | S13 | B1 | 0.470 | 5.941 eV |
| ▸ | S14 | B1 | 0.063 | 5.963 eV |
| ▸ | S15 | B2 | 0.000 | 6.192 eV |
| ▸ | S16 | A1 | 0.018 | 6.241 eV |
| ▸ | S17 | B2 | 0.000 | 6.364 eV |
| ▸ | S18 | B1 | 0.000 | 6.388 eV |
| ▸ | S19 | A1 | 0.285 | 6.477 eV |
| ▸ | S20 | B2 | 0.000 | 6.513 eV |
| ▸ | S21 | A1 | 0.001 | 6.540 eV |
| ▸ | S22 | A2 | 0.000 | 6.629 eV |
| ▸ | S23 | B1 | 0.004 | 6.711 eV |
| ▸ | S24 | A2 | 0.000 | 6.723 eV |
| ▸ | S25 | A2 | 0.000 | 6.729 eV |
| ▸ | S26 | A1 | 0.042 | 6.752 eV |
| ▸ | S27 | B2 | 0.001 | 6.759 eV |
| ▸ | S28 | A2 | 0.000 | 6.801 eV |
| ▸ | S29 | B2 | 0.000 | 6.889 eV |
| ▸ | S30 | B1 | 0.004 | 6.929 eV |
| ▸ | S31 | B2 | 0.000 | 6.950 eV |
| ▸ | S32 | A2 | 0.000 | 6.996 eV |
| ▸ | S33 | B1 | 0.009 | 7.012 eV |
| ▸ | S34 | A2 | 0.000 | 7.058 eV |
| ▸ | S35 | B2 | 0.004 | 7.159 eV |
| ▸ | S36 | B1 | 0.038 | 7.168 eV |
| ▸ | S37 | A1 | 0.000 | 7.196 eV |
| ▸ | S38 | A2 | 0.000 | 7.228 eV |
| ▸ | S39 | B1 | 0.003 | 7.289 eV |
| ▸ | S40 | B2 | 0.001 | 7.332 eV |
| ▸ | S41 | A1 | 0.000 | 7.335 eV |
| ▸ | S42 | A2 | 0.000 | 7.438 eV |
| ▸ | S43 | B1 | 0.007 | 7.459 eV |
| ▸ | S44 | B2 | 0.000 | 7.474 eV |
| ▸ | S45 | B1 | 0.069 | 7.561 eV |
| ▸ | S46 | A1 | 0.124 | 7.662 eV |
| ▸ | S47 | A2 | 0.000 | 7.666 eV |
| ▸ | S48 | B2 | 0.000 | 7.681 eV |
| ▸ | S49 | A2 | 0.000 | 7.733 eV |
| ▸ | S50 | B2 | 0.001 | 7.853 eV |
| ▸ | S51 | A2 | 0.000 | 7.862 eV |
| ▸ | S52 | A2 | 0.000 | 7.880 eV |
| ▸ | S53 | A1 | 0.002 | 7.889 eV |
| ▸ | S54 | B1 | 0.075 | 7.940 eV |
| ▸ | S55 | A2 | 0.000 | 7.958 eV |
| ▸ | S56 | B2 | 0.000 | 7.975 eV |
| ▸ | S57 | A2 | 0.000 | 8.040 eV |
| ▸ | S58 | B2 | 0.000 | 8.085 eV |
| ▸ | S59 | B1 | 0.016 | 8.090 eV |
| ▸ | S60 | A2 | 0.000 | 8.096 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40488.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:24:01
Legacy ID None
System
Full Name Anthra[2,3-b:7,6-b]dithiophene
Short Name ADT
Formula C18H10S2
Mass 290.4 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1441 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix