TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | Au | 1.062 | 2.973 eV |
| ▸ | S2 | Ag | 0.000 | 3.887 eV |
| ▸ | S3 | Ag | 0.000 | 4.103 eV |
| ▸ | S4 | Au | 0.058 | 4.135 eV |
| ▸ | S5 | Au | 0.000 | 4.170 eV |
| ▸ | S6 | Ag | 0.000 | 4.172 eV |
| ▸ | S7 | Ag | 0.000 | 4.380 eV |
| ▸ | S8 | Ag | 0.000 | 4.463 eV |
| ▸ | S9 | Ag | 0.000 | 4.550 eV |
| ▸ | S10 | Au | 0.007 | 4.557 eV |
| ▸ | S11 | Ag | 0.000 | 4.608 eV |
| ▸ | S12 | Ag | 0.000 | 4.710 eV |
| ▸ | S13 | Au | 0.029 | 4.853 eV |
| ▸ | S14 | Ag | 0.000 | 5.200 eV |
| ▸ | S15 | Au | 0.461 | 5.628 eV |
| ▸ | S16 | Au | 0.000 | 5.641 eV |
| ▸ | S17 | Ag | 0.000 | 5.790 eV |
| ▸ | S18 | Au | 0.001 | 5.817 eV |
| ▸ | S19 | Ag | 0.000 | 5.896 eV |
| ▸ | S20 | Ag | 0.000 | 5.928 eV |
| ▸ | S21 | Au | 0.007 | 5.956 eV |
| ▸ | S22 | Au | 0.096 | 6.036 eV |
| ▸ | S23 | Au | 0.148 | 6.111 eV |
| ▸ | S24 | Ag | 0.000 | 6.130 eV |
| ▸ | S25 | Ag | 0.000 | 6.131 eV |
| ▸ | S26 | Au | 0.104 | 6.141 eV |
| ▸ | S27 | Au | 0.002 | 6.156 eV |
| ▸ | S28 | Au | 0.268 | 6.225 eV |
| ▸ | S29 | Au | 0.001 | 6.310 eV |
| ▸ | S30 | Au | 0.533 | 6.384 eV |
| ▸ | S31 | Au | 1.031 | 6.495 eV |
| ▸ | S32 | Au | 0.249 | 6.505 eV |
| ▸ | S33 | Ag | 0.000 | 6.513 eV |
| ▸ | S34 | Ag | 0.000 | 6.590 eV |
| ▸ | S35 | Au | 0.027 | 6.636 eV |
| ▸ | S36 | Ag | 0.000 | 6.701 eV |
| ▸ | S37 | Au | 0.020 | 6.705 eV |
| ▸ | S38 | Ag | 0.007 | 6.705 eV |
| ▸ | S39 | Au | 0.675 | 6.712 eV |
| ▸ | S40 | Au | 0.146 | 6.745 eV |
| ▸ | S41 | Ag | 0.000 | 6.756 eV |
| ▸ | S42 | Au | 0.375 | 6.768 eV |
| ▸ | S43 | Au | 0.454 | 6.804 eV |
| ▸ | S44 | Au | 0.039 | 6.866 eV |
| ▸ | S45 | Ag | 0.000 | 6.882 eV |
| ▸ | S46 | Ag | 0.000 | 6.907 eV |
| ▸ | S47 | Au | 0.081 | 6.952 eV |
| ▸ | S48 | Ag | 0.000 | 6.962 eV |
| ▸ | S49 | Au | 0.067 | 7.011 eV |
| ▸ | S50 | Ag | 0.000 | 7.021 eV |
| ▸ | S51 | Au | 0.680 | 7.062 eV |
| ▸ | S52 | Au | 0.009 | 7.119 eV |
| ▸ | S53 | Au | 0.003 | 7.128 eV |
| ▸ | S54 | Ag | 0.000 | 7.143 eV |
| ▸ | S55 | Ag | 0.000 | 7.183 eV |
| ▸ | S56 | Ag | 0.000 | 7.189 eV |
| ▸ | S57 | Au | 0.003 | 7.215 eV |
| ▸ | S58 | Ag | 0.000 | 7.264 eV |
| ▸ | S59 | Ag | 0.000 | 7.304 eV |
| ▸ | S60 | Ag | 0.000 | 7.321 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38348.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:49:40
Legacy ID None
System
Full Name N,N-dimethylperylene-3,4,9,10-tetracarboxylic diimide
Short Name MePTCDI
Formula C26H14N2O4
Mass 418.4 u
Point Group Ci
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 |
|---|---|---|---|---|---|---|---|
| 2018 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix