TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 3.720 | 1.833 eV |
| ▸ | S2 | Ag | 0.000 | 2.082 eV |
| ▸ | S3 | Ag | 0.000 | 2.716 eV |
| ▸ | S4 | Bu | 0.302 | 2.826 eV |
| ▸ | S5 | Au | 0.000 | 3.296 eV |
| ▸ | S6 | Bg | 0.000 | 3.297 eV |
| ▸ | S7 | Ag | 0.000 | 3.318 eV |
| ▸ | S8 | Bu | 0.033 | 3.409 eV |
| ▸ | S9 | Ag | 0.000 | 3.552 eV |
| ▸ | S10 | Bu | 0.000 | 3.636 eV |
| ▸ | S11 | Ag | 0.000 | 3.748 eV |
| ▸ | S12 | Bu | 0.741 | 3.887 eV |
| ▸ | S13 | Ag | 0.000 | 4.121 eV |
| ▸ | S14 | Bu | 0.019 | 4.149 eV |
| ▸ | S15 | Ag | 0.000 | 4.160 eV |
| ▸ | S16 | Ag | 0.000 | 4.351 eV |
| ▸ | S17 | Bu | 0.180 | 4.516 eV |
| ▸ | S18 | Ag | 0.000 | 4.673 eV |
| ▸ | S19 | Bu | 0.023 | 4.859 eV |
| ▸ | S20 | Bu | 0.054 | 4.945 eV |
| ▸ | S21 | Ag | 0.000 | 4.977 eV |
| ▸ | S22 | Au | 0.000 | 5.010 eV |
| ▸ | S23 | Bu | 0.037 | 5.042 eV |
| ▸ | S24 | Ag | 0.000 | 5.083 eV |
| ▸ | S25 | Bu | 0.172 | 5.159 eV |
| ▸ | S26 | Bg | 0.000 | 5.168 eV |
| ▸ | S27 | Au | 0.000 | 5.189 eV |
| ▸ | S28 | Ag | 0.000 | 5.200 eV |
| ▸ | S29 | Bu | 0.087 | 5.327 eV |
| ▸ | S30 | Ag | 0.000 | 5.388 eV |
| ▸ | S31 | Bu | 0.287 | 5.472 eV |
| ▸ | S32 | Au | 0.000 | 5.479 eV |
| ▸ | S33 | Bg | 0.000 | 5.483 eV |
| ▸ | S34 | Au | 0.000 | 5.487 eV |
| ▸ | S35 | Bg | 0.000 | 5.492 eV |
| ▸ | S36 | Bu | 0.021 | 5.561 eV |
| ▸ | S37 | Ag | 0.000 | 5.573 eV |
| ▸ | S38 | Bg | 0.000 | 5.599 eV |
| ▸ | S39 | Au | 0.000 | 5.605 eV |
| ▸ | S40 | Bu | 0.155 | 5.612 eV |
| ▸ | S41 | Ag | 0.000 | 5.687 eV |
| ▸ | S42 | Au | 0.000 | 5.697 eV |
| ▸ | S43 | Bg | 0.000 | 5.703 eV |
| ▸ | S44 | Bu | 0.880 | 5.718 eV |
| ▸ | S45 | Ag | 0.000 | 5.747 eV |
| ▸ | S46 | Bu | 0.221 | 5.787 eV |
| ▸ | S47 | Bg | 0.000 | 5.805 eV |
| ▸ | S48 | Au | 0.001 | 5.809 eV |
| ▸ | S49 | Ag | 0.000 | 5.865 eV |
| ▸ | S50 | Bg | 0.000 | 5.984 eV |
| ▸ | S51 | Au | 0.001 | 5.986 eV |
| ▸ | S52 | Ag | 0.000 | 5.990 eV |
| ▸ | S53 | Bu | 0.002 | 6.040 eV |
| ▸ | S54 | Bu | 0.081 | 6.139 eV |
| ▸ | S55 | Au | 0.001 | 6.144 eV |
| ▸ | S56 | Bg | 0.000 | 6.149 eV |
| ▸ | S57 | Ag | 0.000 | 6.222 eV |
| ▸ | S58 | Au | 0.001 | 6.294 eV |
| ▸ | S59 | Bg | 0.000 | 6.299 eV |
| ▸ | S60 | Bu | 0.081 | 6.300 eV |
| ▸ | S61 | Au | 0.000 | 6.348 eV |
| ▸ | S62 | Bg | 0.000 | 6.350 eV |
| ▸ | S63 | Ag | 0.000 | 6.407 eV |
| ▸ | S64 | Ag | 0.000 | 6.431 eV |
| ▸ | S65 | Bu | 0.005 | 6.450 eV |
| ▸ | S66 | Bg | 0.000 | 6.458 eV |
| ▸ | S67 | Bu | 0.053 | 6.485 eV |
| ▸ | S68 | Ag | 0.000 | 6.488 eV |
| ▸ | S69 | Bu | 0.007 | 6.495 eV |
| ▸ | S70 | Ag | 0.000 | 6.528 eV |
| ▸ | S71 | Au | 0.001 | 6.551 eV |
| ▸ | S72 | Au | 0.000 | 6.567 eV |
| ▸ | S73 | Bg | 0.000 | 6.568 eV |
| ▸ | S74 | Bu | 0.050 | 6.640 eV |
| ▸ | S75 | Ag | 0.000 | 6.707 eV |
| ▸ | S76 | Bu | 0.299 | 6.729 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -100433.21
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-22 15:24:14
Added 2026-08-23 15:18:20
Legacy ID None
System
Full Name 1,6-bis([2,2'-bithiophen]-5-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione
Short Name Q4T
Formula C30H14O2S6
Mass 598.8 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 1070 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 1073 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix