TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.006 | 2.481 eV |
| ▸ | S2 | B3u | 0.006 | 2.481 eV |
| ▸ | S3 | B3u | 1.553 | 4.206 eV |
| ▸ | S4 | B2u | 1.553 | 4.206 eV |
| ▸ | S5 | B1g | 0.000 | 4.358 eV |
| ▸ | S6 | Ag | 0.000 | 4.426 eV |
| ▸ | S7 | B2u | 0.555 | 4.521 eV |
| ▸ | S8 | B3u | 0.555 | 4.521 eV |
| ▸ | S9 | B1g | 0.000 | 4.719 eV |
| ▸ | S10 | Ag | 0.000 | 4.927 eV |
| ▸ | S11 | Ag | 0.000 | 5.028 eV |
| ▸ | S12 | B1g | 0.000 | 5.075 eV |
| ▸ | S13 | B3g | 0.000 | 5.108 eV |
| ▸ | S14 | B2g | 0.000 | 5.108 eV |
| ▸ | S15 | B2u | 0.592 | 5.146 eV |
| ▸ | S16 | B3u | 0.592 | 5.146 eV |
| ▸ | S17 | B1u | 0.001 | 5.208 eV |
| ▸ | S18 | Au | 0.000 | 5.234 eV |
| ▸ | S19 | B1g | 0.000 | 5.347 eV |
| ▸ | S20 | Ag | 0.000 | 5.519 eV |
| ▸ | S21 | Au | 0.000 | 5.763 eV |
| ▸ | S22 | Ag | 0.000 | 5.819 eV |
| ▸ | S23 | B1g | 0.000 | 5.874 eV |
| ▸ | S24 | B1u | 0.000 | 5.914 eV |
| ▸ | S25 | B1u | 0.003 | 6.039 eV |
| ▸ | S26 | B1g | 0.000 | 6.039 eV |
| ▸ | S27 | Au | 0.000 | 6.041 eV |
| ▸ | S28 | Ag | 0.000 | 6.276 eV |
| ▸ | S29 | B1g | 0.000 | 6.671 eV |
| ▸ | S30 | Ag | 0.000 | 6.730 eV |
| ▸ | S31 | B3u | 0.249 | 6.791 eV |
| ▸ | S32 | B2u | 0.249 | 6.791 eV |
| ▸ | S33 | B2g | 0.000 | 6.817 eV |
| ▸ | S34 | B3g | 0.000 | 6.817 eV |
| ▸ | S35 | Au | 0.000 | 6.867 eV |
| ▸ | S36 | B2u | 0.001 | 6.881 eV |
| ▸ | S37 | B3u | 0.001 | 6.881 eV |
| ▸ | S38 | B1u | 0.008 | 6.884 eV |
| ▸ | S39 | B1g | 0.000 | 6.892 eV |
| ▸ | S40 | B2g | 0.000 | 6.905 eV |
| ▸ | S41 | B3g | 0.000 | 6.905 eV |
| ▸ | S42 | B2u | 0.056 | 7.024 eV |
| ▸ | S43 | B3u | 0.056 | 7.024 eV |
| ▸ | S44 | Au | 0.000 | 7.097 eV |
| ▸ | S45 | B2g | 0.000 | 7.146 eV |
| ▸ | S46 | B3g | 0.000 | 7.146 eV |
| ▸ | S47 | B3u | 0.016 | 7.146 eV |
| ▸ | S48 | B2u | 0.016 | 7.146 eV |
| ▸ | S49 | B1u | 0.000 | 7.175 eV |
| ▸ | S50 | Au | 0.000 | 7.198 eV |
| ▸ | S51 | B3g | 0.000 | 7.264 eV |
| ▸ | S52 | B2g | 0.000 | 7.264 eV |
| ▸ | S53 | B1g | 0.000 | 7.332 eV |
| ▸ | S54 | B3g | 0.000 | 7.447 eV |
| ▸ | S55 | B2g | 0.000 | 7.447 eV |
| ▸ | S56 | Ag | 0.000 | 7.468 eV |
| ▸ | S57 | B2g | 0.000 | 7.518 eV |
| ▸ | S58 | B3g | 0.000 | 7.518 eV |
| ▸ | S59 | B3g | 0.000 | 7.549 eV |
| ▸ | S60 | B2g | 0.000 | 7.549 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32330.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:57:42
Added 2026-09-10 21:06:06
Legacy ID None
System
Full Name Magnesium(II) porphine
Short Name MgP
Formula C20H12MgN4
Mass 332.6 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 |
|---|---|---|---|---|---|---|---|
| 1612 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix