TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 2.460 | 2.065 eV |
| ▸ | S2 | Ag | 0.000 | 3.068 eV |
| ▸ | S3 | Ag | 0.000 | 3.234 eV |
| ▸ | S4 | B1g | 0.000 | 3.348 eV |
| ▸ | S5 | B1g | 0.000 | 3.557 eV |
| ▸ | S6 | B1g | 0.000 | 3.581 eV |
| ▸ | S7 | B3u | 0.000 | 3.751 eV |
| ▸ | S8 | B2u | 0.086 | 3.948 eV |
| ▸ | S9 | B3u | 0.065 | 3.993 eV |
| ▸ | S10 | B1g | 0.000 | 3.997 eV |
| ▸ | S11 | B3u | 0.038 | 4.054 eV |
| ▸ | S12 | B1g | 0.000 | 4.122 eV |
| ▸ | S13 | B2u | 0.057 | 4.140 eV |
| ▸ | S14 | B3g | 0.000 | 4.287 eV |
| ▸ | S15 | B1u | 0.000 | 4.287 eV |
| ▸ | S16 | B3u | 0.032 | 4.355 eV |
| ▸ | S17 | B2u | 0.007 | 4.519 eV |
| ▸ | S18 | B2g | 0.000 | 4.677 eV |
| ▸ | S19 | Au | 0.000 | 4.677 eV |
| ▸ | S20 | B3u | 0.042 | 4.704 eV |
| ▸ | S21 | Ag | 0.000 | 4.741 eV |
| ▸ | S22 | B1g | 0.000 | 4.851 eV |
| ▸ | S23 | Ag | 0.000 | 4.888 eV |
| ▸ | S24 | B3u | 0.009 | 4.995 eV |
| ▸ | S25 | B1g | 0.000 | 5.108 eV |
| ▸ | S26 | B3u | 0.091 | 5.220 eV |
| ▸ | S27 | B3u | 0.000 | 5.301 eV |
| ▸ | S28 | B3u | 0.018 | 5.350 eV |
| ▸ | S29 | B2u | 0.000 | 5.353 eV |
| ▸ | S30 | B1g | 0.000 | 5.356 eV |
| ▸ | S31 | Ag | 0.000 | 5.392 eV |
| ▸ | S32 | B3u | 0.310 | 5.466 eV |
| ▸ | S33 | B1g | 0.000 | 5.478 eV |
| ▸ | S34 | B2u | 2.609 | 5.490 eV |
| ▸ | S35 | B3g | 0.000 | 5.499 eV |
| ▸ | S36 | Ag | 0.000 | 5.540 eV |
| ▸ | S37 | B3u | 0.238 | 5.590 eV |
| ▸ | S38 | B1g | 0.000 | 5.593 eV |
| ▸ | S39 | Ag | 0.000 | 5.595 eV |
| ▸ | S40 | B2u | 0.052 | 5.662 eV |
| ▸ | S41 | B2g | 0.000 | 5.668 eV |
| ▸ | S42 | B1g | 0.000 | 5.690 eV |
| ▸ | S43 | B1g | 0.000 | 5.779 eV |
| ▸ | S44 | Au | 0.000 | 5.791 eV |
| ▸ | S45 | B2u | 0.067 | 5.794 eV |
| ▸ | S46 | Ag | 0.000 | 5.797 eV |
| ▸ | S47 | B3u | 0.000 | 5.837 eV |
| ▸ | S48 | B1u | 0.000 | 5.866 eV |
| ▸ | S49 | B3g | 0.000 | 5.875 eV |
| ▸ | S50 | B1u | 0.000 | 5.877 eV |
| ▸ | S51 | B1g | 0.000 | 5.924 eV |
| ▸ | S52 | B2g | 0.000 | 6.018 eV |
| ▸ | S53 | B2u | 0.065 | 6.030 eV |
| ▸ | S54 | B3u | 0.221 | 6.042 eV |
| ▸ | S55 | Ag | 0.000 | 6.102 eV |
| ▸ | S56 | B1g | 0.000 | 6.117 eV |
| ▸ | S57 | B2u | 0.430 | 6.168 eV |
| ▸ | S58 | B3u | 0.162 | 6.175 eV |
| ▸ | S59 | Ag | 0.000 | 6.195 eV |
| ▸ | S60 | B2u | 2.490 | 6.200 eV |
| ▸ | S61 | B1g | 0.000 | 6.234 eV |
| ▸ | S62 | Au | 0.000 | 6.303 eV |
| ▸ | S63 | B2u | 0.102 | 6.310 eV |
| ▸ | S64 | B3g | 0.000 | 6.325 eV |
| ▸ | S65 | B1g | 0.000 | 6.345 eV |
| ▸ | S66 | Au | 0.000 | 6.385 eV |
| ▸ | S67 | Ag | 0.000 | 6.395 eV |
| ▸ | S68 | B1g | 0.000 | 6.422 eV |
| ▸ | S69 | B2u | 0.011 | 6.449 eV |
| ▸ | S70 | B3g | 0.000 | 6.472 eV |
| ▸ | S71 | B1g | 0.000 | 6.491 eV |
| ▸ | S72 | Ag | 0.000 | 6.512 eV |
| ▸ | S73 | B3u | 0.002 | 6.521 eV |
| ▸ | S74 | B2u | 0.029 | 6.538 eV |
| ▸ | S75 | B3u | 0.596 | 6.571 eV |
| ▸ | S76 | B1u | 0.000 | 6.588 eV |
| ▸ | S77 | B3g | 0.000 | 6.590 eV |
| ▸ | S78 | B2g | 0.000 | 6.592 eV |
| ▸ | S79 | B2g | 0.000 | 6.619 eV |
| ▸ | S80 | B1g | 0.000 | 6.623 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -58158.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-08-31 06:40:36
Added 2026-08-31 07:59:43
Legacy ID None
System
Full Name Quaterrylene-tetracarboxylic-dianhydride
Short Name QTCDA
Formula C44H16O6
Mass 640.6 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 1085 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 1086 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix