TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | Bu | 0.004 | 4.103 eV |
| ▸ | S2 | Bu | 0.135 | 4.324 eV |
| ▸ | S3 | Ag | 0.000 | 4.845 eV |
| ▸ | S4 | Ag | 0.000 | 5.138 eV |
| ▸ | S5 | Bu | 2.073 | 5.301 eV |
| ▸ | S6 | Ag | 0.000 | 5.444 eV |
| ▸ | S7 | Bu | 0.320 | 5.490 eV |
| ▸ | S8 | Ag | 0.000 | 6.002 eV |
| ▸ | S9 | Bu | 0.042 | 6.019 eV |
| ▸ | S10 | Bu | 0.259 | 6.124 eV |
| ▸ | S11 | Ag | 0.000 | 6.259 eV |
| ▸ | S12 | Bu | 0.949 | 6.432 eV |
| ▸ | S13 | Ag | 0.000 | 6.718 eV |
| ▸ | S14 | Bu | 0.136 | 6.725 eV |
| ▸ | S15 | Bg | 0.000 | 6.774 eV |
| ▸ | S16 | Ag | 0.000 | 6.837 eV |
| ▸ | S17 | Ag | 0.000 | 6.915 eV |
| ▸ | S18 | Bg | 0.000 | 7.023 eV |
| ▸ | S19 | Au | 0.002 | 7.096 eV |
| ▸ | S20 | Bg | 0.000 | 7.111 eV |
| ▸ | S21 | Bg | 0.000 | 7.178 eV |
| ▸ | S22 | Bu | 0.069 | 7.227 eV |
| ▸ | S23 | Bg | 0.000 | 7.249 eV |
| ▸ | S24 | Au | 0.001 | 7.315 eV |
| ▸ | S25 | Ag | 0.000 | 7.428 eV |
| ▸ | S26 | Bu | 0.229 | 7.436 eV |
| ▸ | S27 | Ag | 0.000 | 7.461 eV |
| ▸ | S28 | Ag | 0.000 | 7.540 eV |
| ▸ | S29 | Au | 0.001 | 7.551 eV |
| ▸ | S30 | Bg | 0.000 | 7.557 eV |
| ▸ | S31 | Au | 0.001 | 7.589 eV |
| ▸ | S32 | Au | 0.010 | 7.653 eV |
| ▸ | S33 | Bg | 0.000 | 7.670 eV |
| ▸ | S34 | Bg | 0.000 | 7.783 eV |
| ▸ | S35 | Au | 0.001 | 7.790 eV |
| ▸ | S36 | Au | 0.001 | 7.828 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18850.19
Code Orca 6.1.0
Author Peter Puschnig
Date 2025-06-10 16:02:51
Added 2026-08-20 13:57:32
Legacy ID None
System
Full Name Chrysene
Short Name 4phenacene
Formula C18H12
Mass 228.3 u
Point Group C2h
Orientation yx
Further Reading
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 |
|---|---|---|---|---|---|---|---|
| 25 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 18 | |
| 173 | 6-31G* | NWChem | -1.0 | 0.5 | 172 | ||
| 747 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 980 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1043 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 107 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 105 | |
| 145 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 143 | |
| 66 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 63 | |
| 598 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 611 | |
| 638 | 6-31G* | NWChem | 0.0 | 0.0 | 652 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix