TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 1.966 | 2.216 eV |
| ▸ | S2 | Ag | 0.000 | 3.321 eV |
| ▸ | S3 | Ag | 0.000 | 3.410 eV |
| ▸ | S4 | B1g | 0.000 | 3.415 eV |
| ▸ | S5 | B1g | 0.000 | 3.487 eV |
| ▸ | S6 | B3u | 0.001 | 3.789 eV |
| ▸ | S7 | B1g | 0.000 | 3.810 eV |
| ▸ | S8 | B1g | 0.000 | 4.138 eV |
| ▸ | S9 | B3u | 0.014 | 4.192 eV |
| ▸ | S10 | B2u | 0.049 | 4.254 eV |
| ▸ | S11 | B3u | 0.001 | 4.286 eV |
| ▸ | S12 | B1g | 0.000 | 4.293 eV |
| ▸ | S13 | B2u | 0.035 | 4.393 eV |
| ▸ | S14 | B3u | 0.014 | 4.626 eV |
| ▸ | S15 | B2u | 0.009 | 4.861 eV |
| ▸ | S16 | B3u | 0.085 | 4.968 eV |
| ▸ | S17 | B1g | 0.000 | 5.019 eV |
| ▸ | S18 | Ag | 0.000 | 5.030 eV |
| ▸ | S19 | Ag | 0.000 | 5.164 eV |
| ▸ | S20 | B3u | 0.038 | 5.219 eV |
| ▸ | S21 | B3u | 0.024 | 5.225 eV |
| ▸ | S22 | B3u | 0.395 | 5.401 eV |
| ▸ | S23 | B2u | 0.000 | 5.464 eV |
| ▸ | S24 | B1g | 0.000 | 5.509 eV |
| ▸ | S25 | B1g | 0.000 | 5.674 eV |
| ▸ | S26 | B3u | 0.074 | 5.701 eV |
| ▸ | S27 | B2u | 1.924 | 5.705 eV |
| ▸ | S28 | B1g | 0.000 | 5.712 eV |
| ▸ | S29 | B3g | 0.000 | 5.726 eV |
| ▸ | S30 | Ag | 0.000 | 5.730 eV |
| ▸ | S31 | B3u | 0.114 | 5.743 eV |
| ▸ | S32 | Ag | 0.000 | 5.813 eV |
| ▸ | S33 | B3u | 0.003 | 5.820 eV |
| ▸ | S34 | B2g | 0.000 | 5.899 eV |
| ▸ | S35 | Au | 0.000 | 5.927 eV |
| ▸ | S36 | B1g | 0.000 | 5.935 eV |
| ▸ | S37 | Ag | 0.000 | 5.965 eV |
| ▸ | S38 | B2u | 0.000 | 5.985 eV |
| ▸ | S39 | B1g | 0.000 | 5.993 eV |
| ▸ | S40 | Ag | 0.000 | 6.091 eV |
| ▸ | S41 | B3g | 0.000 | 6.098 eV |
| ▸ | S42 | B1u | 0.000 | 6.133 eV |
| ▸ | S43 | B2g | 0.000 | 6.138 eV |
| ▸ | S44 | B2u | 0.292 | 6.148 eV |
| ▸ | S45 | B1g | 0.000 | 6.210 eV |
| ▸ | S46 | Au | 0.000 | 6.244 eV |
| ▸ | S47 | B2u | 2.823 | 6.247 eV |
| ▸ | S48 | Ag | 0.000 | 6.295 eV |
| ▸ | S49 | B2u | 0.065 | 6.311 eV |
| ▸ | S50 | B1u | 0.000 | 6.375 eV |
| ▸ | S51 | Au | 0.000 | 6.393 eV |
| ▸ | S52 | B1g | 0.000 | 6.402 eV |
| ▸ | S53 | B3u | 0.851 | 6.453 eV |
| ▸ | S54 | B2u | 0.000 | 6.486 eV |
| ▸ | S55 | B3u | 0.185 | 6.531 eV |
| ▸ | S56 | Ag | 0.000 | 6.538 eV |
| ▸ | S57 | B1g | 0.000 | 6.559 eV |
| ▸ | S58 | B2u | 0.000 | 6.622 eV |
| ▸ | S59 | B1g | 0.000 | 6.635 eV |
| ▸ | S60 | B3g | 0.000 | 6.635 eV |
| ▸ | S61 | Ag | 0.000 | 6.680 eV |
| ▸ | S62 | B2g | 0.000 | 6.690 eV |
| ▸ | S63 | B3g | 0.000 | 6.699 eV |
| ▸ | S64 | B1g | 0.000 | 6.735 eV |
| ▸ | S65 | B3u | 0.089 | 6.743 eV |
| ▸ | S66 | Ag | 0.000 | 6.797 eV |
| ▸ | S67 | B2g | 0.000 | 6.847 eV |
| ▸ | S68 | B2u | 0.047 | 6.872 eV |
| ▸ | S69 | B2u | 0.009 | 6.880 eV |
| ▸ | S70 | B1g | 0.000 | 6.897 eV |
| ▸ | S71 | B2u | 0.001 | 6.914 eV |
| ▸ | S72 | Au | 0.000 | 6.916 eV |
| ▸ | S73 | B1g | 0.000 | 6.932 eV |
| ▸ | S74 | Au | 0.000 | 6.939 eV |
| ▸ | S75 | Ag | 0.000 | 6.974 eV |
| ▸ | S76 | B2u | 0.058 | 7.030 eV |
| ▸ | S77 | B3u | 0.005 | 7.033 eV |
| ▸ | S78 | Ag | 0.000 | 7.060 eV |
| ▸ | S79 | Ag | 0.000 | 7.076 eV |
| ▸ | S80 | B3u | 0.026 | 7.101 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41791.59
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-21 06:36:18
Added 2026-08-21 07:43:56
Legacy ID None
System
Full Name Quaterrylene
Short Name Q
Formula C40H20
Mass 500.6 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 |
|---|---|---|---|---|---|---|---|
| 398 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 404 | |
| 802 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 895 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1059 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix