TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | Bu | 1.517 | 3.255 eV |
| ▸ | S2 | Ag | 0.000 | 4.282 eV |
| ▸ | S3 | Ag | 0.000 | 4.620 eV |
| ▸ | S4 | Bu | 0.040 | 4.913 eV |
| ▸ | S5 | Ag | 0.000 | 5.035 eV |
| ▸ | S6 | Bg | 0.000 | 5.133 eV |
| ▸ | S7 | Au | 0.000 | 5.170 eV |
| ▸ | S8 | Bu | 0.051 | 5.295 eV |
| ▸ | S9 | Ag | 0.000 | 5.347 eV |
| ▸ | S10 | Bu | 0.066 | 5.459 eV |
| ▸ | S11 | Au | 0.000 | 5.504 eV |
| ▸ | S12 | Bg | 0.000 | 5.559 eV |
| ▸ | S13 | Bu | 0.143 | 5.610 eV |
| ▸ | S14 | Ag | 0.000 | 6.042 eV |
| ▸ | S15 | Bu | 0.015 | 6.048 eV |
| ▸ | S16 | Bg | 0.000 | 6.119 eV |
| ▸ | S17 | Au | 0.000 | 6.121 eV |
| ▸ | S18 | Au | 0.000 | 6.203 eV |
| ▸ | S19 | Ag | 0.000 | 6.311 eV |
| ▸ | S20 | Bg | 0.000 | 6.333 eV |
| ▸ | S21 | Au | 0.000 | 6.342 eV |
| ▸ | S22 | Bu | 0.124 | 6.365 eV |
| ▸ | S23 | Bg | 0.000 | 6.517 eV |
| ▸ | S24 | Ag | 0.000 | 6.526 eV |
| ▸ | S25 | Bu | 0.014 | 6.547 eV |
| ▸ | S26 | Au | 0.006 | 6.640 eV |
| ▸ | S27 | Ag | 0.000 | 6.724 eV |
| ▸ | S28 | Bg | 0.000 | 6.797 eV |
| ▸ | S29 | Au | 0.000 | 6.843 eV |
| ▸ | S30 | Bg | 0.000 | 6.869 eV |
| ▸ | S31 | Ag | 0.000 | 6.900 eV |
| ▸ | S32 | Au | 0.000 | 6.910 eV |
| ▸ | S33 | Bg | 0.000 | 7.017 eV |
| ▸ | S34 | Bu | 0.397 | 7.049 eV |
| ▸ | S35 | Au | 0.002 | 7.052 eV |
| ▸ | S36 | Ag | 0.000 | 7.079 eV |
| ▸ | S37 | Bg | 0.000 | 7.138 eV |
| ▸ | S38 | Au | 0.000 | 7.175 eV |
| ▸ | S39 | Ag | 0.000 | 7.222 eV |
| ▸ | S40 | Bg | 0.000 | 7.284 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -60086.88
Code Orca 6.1.0
Author Peter Puschnig
Date 2025-06-10 16:02:51
Added 2026-08-20 13:56:46
Legacy ID None
System
Full Name Quaterthiophene
Short Name 4T
Formula C16H10S4
Mass 330.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 572 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 584 | |
| 756 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 880 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1039 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 573 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 585 | |
| 574 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 586 | |
| 609 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 622 | |
| 648 | 6-31G* | NWChem | 0.0 | 0.0 | 663 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix