TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B3u | 1.022 | 2.985 eV |
| ▸ | S2 | B1g | 0.000 | 3.895 eV |
| ▸ | S3 | B2u | 0.071 | 4.151 eV |
| ▸ | S4 | B1g | 0.000 | 4.158 eV |
| ▸ | S5 | B2g | 0.000 | 4.166 eV |
| ▸ | S6 | B1u | 0.000 | 4.166 eV |
| ▸ | S7 | B1g | 0.000 | 4.413 eV |
| ▸ | S8 | Ag | 0.000 | 4.479 eV |
| ▸ | S9 | B3g | 0.000 | 4.608 eV |
| ▸ | S10 | Ag | 0.000 | 4.618 eV |
| ▸ | S11 | Au | 0.000 | 4.630 eV |
| ▸ | S12 | B1g | 0.000 | 4.796 eV |
| ▸ | S13 | B2u | 0.003 | 5.149 eV |
| ▸ | S14 | B1g | 0.000 | 5.369 eV |
| ▸ | S15 | B3u | 0.000 | 5.639 eV |
| ▸ | S16 | B2u | 0.520 | 5.659 eV |
| ▸ | S17 | B2g | 0.000 | 5.804 eV |
| ▸ | S18 | B2u | 0.000 | 5.833 eV |
| ▸ | S19 | B3g | 0.000 | 5.907 eV |
| ▸ | S20 | Ag | 0.000 | 5.917 eV |
| ▸ | S21 | B2u | 0.041 | 6.008 eV |
| ▸ | S22 | B3u | 0.118 | 6.069 eV |
| ▸ | S23 | B1u | 0.000 | 6.136 eV |
| ▸ | S24 | B2g | 0.000 | 6.140 eV |
| ▸ | S25 | B3u | 0.164 | 6.147 eV |
| ▸ | S26 | B1g | 0.000 | 6.162 eV |
| ▸ | S27 | Au | 0.000 | 6.177 eV |
| ▸ | S28 | B2u | 0.252 | 6.248 eV |
| ▸ | S29 | B2u | 0.000 | 6.323 eV |
| ▸ | S30 | B3u | 0.345 | 6.400 eV |
| ▸ | S31 | B3g | 0.000 | 6.499 eV |
| ▸ | S32 | B3u | 1.490 | 6.541 eV |
| ▸ | S33 | B1u | 0.005 | 6.541 eV |
| ▸ | S34 | Ag | 0.000 | 6.611 eV |
| ▸ | S35 | Au | 0.000 | 6.702 eV |
| ▸ | S36 | B2u | 0.241 | 6.717 eV |
| ▸ | S37 | B3g | 0.000 | 6.726 eV |
| ▸ | S38 | B3u | 0.414 | 6.730 eV |
| ▸ | S39 | B2u | 0.298 | 6.779 eV |
| ▸ | S40 | B1u | 0.001 | 6.846 eV |
| ▸ | S41 | B3u | 0.710 | 6.847 eV |
| ▸ | S42 | Ag | 0.000 | 6.910 eV |
| ▸ | S43 | B2g | 0.000 | 6.916 eV |
| ▸ | S44 | B1g | 0.000 | 6.938 eV |
| ▸ | S45 | Au | 0.000 | 6.988 eV |
| ▸ | S46 | Ag | 0.000 | 7.030 eV |
| ▸ | S47 | B3u | 0.052 | 7.057 eV |
| ▸ | S48 | B3g | 0.000 | 7.065 eV |
| ▸ | S49 | B1u | 0.000 | 7.117 eV |
| ▸ | S50 | Ag | 0.000 | 7.126 eV |
| ▸ | S51 | Au | 0.000 | 7.160 eV |
| ▸ | S52 | Au | 0.000 | 7.207 eV |
| ▸ | S53 | B2g | 0.000 | 7.210 eV |
| ▸ | S54 | Ag | 0.000 | 7.231 eV |
| ▸ | S55 | B2u | 0.697 | 7.278 eV |
| ▸ | S56 | B3u | 0.029 | 7.311 eV |
| ▸ | S57 | B1g | 0.000 | 7.320 eV |
| ▸ | S58 | Au | 0.000 | 7.334 eV |
| ▸ | S59 | Ag | 0.000 | 7.341 eV |
| ▸ | S60 | B2g | 0.000 | 7.347 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36210.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:51:11
Legacy ID None
System
Full Name perylenetetracarboxylic-diimide
Short Name PTCDI
Formula C24H10N2O4
Mass 390.4 u
Point Group D2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 775 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 899 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 2022 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix