TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.137 | 3.040 eV |
| ▸ | S2 | A' | 0.004 | 3.630 eV |
| ▸ | S3 | A' | 0.019 | 3.707 eV |
| ▸ | S4 | A' | 0.000 | 3.848 eV |
| ▸ | S5 | A' | 0.035 | 4.247 eV |
| ▸ | S6 | A' | 0.827 | 4.374 eV |
| ▸ | S7 | A' | 4.337 | 4.595 eV |
| ▸ | S8 | A' | 0.073 | 4.732 eV |
| ▸ | S9 | A' | 0.408 | 4.928 eV |
| ▸ | S10 | A' | 0.003 | 5.033 eV |
| ▸ | S11 | A' | 0.038 | 5.307 eV |
| ▸ | S12 | A' | 0.024 | 5.330 eV |
| ▸ | S13 | A' | 0.196 | 5.401 eV |
| ▸ | S14 | A' | 0.013 | 5.465 eV |
| ▸ | S15 | A' | 0.009 | 5.613 eV |
| ▸ | S16 | A' | 0.134 | 5.668 eV |
| ▸ | S17 | A' | 0.087 | 5.713 eV |
| ▸ | S18 | A' | 0.039 | 5.797 eV |
| ▸ | S19 | A' | 0.025 | 5.835 eV |
| ▸ | S20 | A' | 0.062 | 5.893 eV |
| ▸ | S21 | A' | 0.003 | 5.987 eV |
| ▸ | S22 | A' | 0.322 | 6.117 eV |
| ▸ | S23 | A" | 0.000 | 6.143 eV |
| ▸ | S24 | A" | 0.000 | 6.254 eV |
| ▸ | S25 | A' | 0.017 | 6.280 eV |
| ▸ | S26 | A' | 0.541 | 6.340 eV |
| ▸ | S27 | A' | 0.077 | 6.405 eV |
| ▸ | S28 | A" | 0.000 | 6.421 eV |
| ▸ | S29 | A' | 0.050 | 6.442 eV |
| ▸ | S30 | A' | 0.017 | 6.507 eV |
| ▸ | S31 | A" | 0.000 | 6.522 eV |
| ▸ | S32 | A' | 0.017 | 6.551 eV |
| ▸ | S33 | A" | 0.000 | 6.554 eV |
| ▸ | S34 | A" | 0.000 | 6.589 eV |
| ▸ | S35 | A' | 0.167 | 6.598 eV |
| ▸ | S36 | A' | 0.093 | 6.610 eV |
| ▸ | S37 | A" | 0.001 | 6.704 eV |
| ▸ | S38 | A" | 0.000 | 6.716 eV |
| ▸ | S39 | A' | 0.032 | 6.739 eV |
| ▸ | S40 | A' | 0.012 | 6.770 eV |
| ▸ | S41 | A" | 0.000 | 6.798 eV |
| ▸ | S42 | A' | 0.008 | 6.831 eV |
| ▸ | S43 | A" | 0.000 | 6.852 eV |
| ▸ | S44 | A' | 0.002 | 6.880 eV |
| ▸ | S45 | A' | 0.012 | 6.952 eV |
| ▸ | S46 | A" | 0.000 | 6.957 eV |
| ▸ | S47 | A" | 0.001 | 7.072 eV |
| ▸ | S48 | A' | 0.015 | 7.080 eV |
| ▸ | S49 | A" | 0.000 | 7.140 eV |
| ▸ | S50 | A' | 0.035 | 7.166 eV |
| ▸ | S51 | A' | 0.094 | 7.227 eV |
| ▸ | S52 | A' | 0.220 | 7.228 eV |
| ▸ | S53 | A' | 0.031 | 7.265 eV |
| ▸ | S54 | A' | 0.040 | 7.304 eV |
| ▸ | S55 | A' | 0.220 | 7.335 eV |
| ▸ | S56 | A" | 0.000 | 7.336 eV |
| ▸ | S57 | A" | 0.000 | 7.356 eV |
| ▸ | S58 | A' | 0.013 | 7.376 eV |
| ▸ | S59 | A" | 0.000 | 7.391 eV |
| ▸ | S60 | A" | 0.000 | 7.405 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:24:50
Added 2026-09-14 08:38:53
Legacy ID None
System
Full Name Heptacyclo[16.12.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
Short Name anthra-tetracene
PubChem CID 12657599
Formula C30H18
Mass 378.5 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1997 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix