TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 2.201 | 2.751 eV |
| ▸ | S2 | B1g | 0.000 | 3.220 eV |
| ▸ | S3 | B2u | 0.037 | 3.232 eV |
| ▸ | S4 | B3g | 0.000 | 4.016 eV |
| ▸ | S5 | Ag | 0.000 | 4.347 eV |
| ▸ | S6 | B3u | 0.254 | 4.513 eV |
| ▸ | S7 | B2u | 0.041 | 4.579 eV |
| ▸ | S8 | Ag | 0.000 | 5.236 eV |
| ▸ | S9 | B2g | 0.000 | 5.307 eV |
| ▸ | S10 | B1u | 0.000 | 5.330 eV |
| ▸ | S11 | B1g | 0.000 | 5.369 eV |
| ▸ | S12 | B2u | 0.025 | 5.410 eV |
| ▸ | S13 | Ag | 0.000 | 5.630 eV |
| ▸ | S14 | B3u | 0.064 | 5.690 eV |
| ▸ | S15 | Ag | 0.000 | 5.708 eV |
| ▸ | S16 | B3u | 0.044 | 5.747 eV |
| ▸ | S17 | B1g | 0.000 | 6.016 eV |
| ▸ | S18 | B1u | 0.055 | 6.223 eV |
| ▸ | S19 | B2g | 0.000 | 6.242 eV |
| ▸ | S20 | Au | 0.000 | 6.282 eV |
| ▸ | S21 | B3u | 0.313 | 6.317 eV |
| ▸ | S22 | B1g | 0.000 | 6.371 eV |
| ▸ | S23 | B2u | 0.362 | 6.387 eV |
| ▸ | S24 | B1u | 0.011 | 6.450 eV |
| ▸ | S25 | Au | 0.000 | 6.453 eV |
| ▸ | S26 | B1u | 0.000 | 6.645 eV |
| ▸ | S27 | Ag | 0.000 | 6.687 eV |
| ▸ | S28 | B3u | 1.311 | 6.752 eV |
| ▸ | S29 | B2u | 0.137 | 6.762 eV |
| ▸ | S30 | B3g | 0.000 | 6.797 eV |
| ▸ | S31 | Au | 0.000 | 6.803 eV |
| ▸ | S32 | B3g | 0.000 | 6.805 eV |
| ▸ | S33 | B3u | 0.006 | 6.900 eV |
| ▸ | S34 | B1g | 0.000 | 6.999 eV |
| ▸ | S35 | Ag | 0.000 | 7.005 eV |
| ▸ | S36 | B2u | 0.110 | 7.131 eV |
| ▸ | S37 | B2g | 0.000 | 7.151 eV |
| ▸ | S38 | B3u | 0.205 | 7.197 eV |
| ▸ | S39 | B1u | 0.010 | 7.205 eV |
| ▸ | S40 | B3g | 0.000 | 7.218 eV |
| ▸ | S41 | Au | 0.000 | 7.229 eV |
| ▸ | S42 | B2g | 0.000 | 7.249 eV |
| ▸ | S43 | Ag | 0.000 | 7.278 eV |
| ▸ | S44 | B2g | 0.000 | 7.294 eV |
| ▸ | S45 | B1u | 0.007 | 7.354 eV |
| ▸ | S46 | B1g | 0.000 | 7.396 eV |
| ▸ | S47 | Au | 0.000 | 7.440 eV |
| ▸ | S48 | B3g | 0.000 | 7.458 eV |
| ▸ | S49 | B3g | 0.000 | 7.496 eV |
| ▸ | S50 | Au | 0.000 | 7.499 eV |
| ▸ | S51 | Au | 0.000 | 7.508 eV |
| ▸ | S52 | B2g | 0.000 | 7.542 eV |
| ▸ | S53 | B1g | 0.000 | 7.558 eV |
| ▸ | S54 | B1u | 0.027 | 7.579 eV |
| ▸ | S55 | B3g | 0.000 | 7.679 eV |
| ▸ | S56 | B2g | 0.000 | 7.712 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36317.11
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-20 14:21:13
Added 2026-08-20 15:03:35
Legacy ID None
System
Full Name Squaraine
Short Name Squaraine
Formula C20H20N2O6
Mass 384.4 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 777 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 901 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1055 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix