TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 2.384 eV |
| ▸ | S2 | — | 0.001 | 2.385 eV |
| ▸ | S3 | — | 2.465 | 3.927 eV |
| ▸ | S4 | — | 2.452 | 3.929 eV |
| ▸ | S5 | — | 0.000 | 4.252 eV |
| ▸ | S6 | — | 0.000 | 4.318 eV |
| ▸ | S7 | — | 0.366 | 4.375 eV |
| ▸ | S8 | — | 0.367 | 4.377 eV |
| ▸ | S9 | — | 0.000 | 4.607 eV |
| ▸ | S10 | — | 0.000 | 4.756 eV |
| ▸ | S11 | — | 0.000 | 4.794 eV |
| ▸ | S12 | — | 0.004 | 4.887 eV |
| ▸ | S13 | — | 0.005 | 4.890 eV |
| ▸ | S14 | — | 0.034 | 4.918 eV |
| ▸ | S15 | — | 0.053 | 4.931 eV |
| ▸ | S16 | — | 0.001 | 4.941 eV |
| ▸ | S17 | — | 0.013 | 4.972 eV |
| ▸ | S18 | — | 0.005 | 4.977 eV |
| ▸ | S19 | — | 0.383 | 5.022 eV |
| ▸ | S20 | — | 0.354 | 5.028 eV |
| ▸ | S21 | — | 0.000 | 5.058 eV |
| ▸ | S22 | — | 0.000 | 5.059 eV |
| ▸ | S23 | — | 0.000 | 5.136 eV |
| ▸ | S24 | — | 0.014 | 5.153 eV |
| ▸ | S25 | — | 0.030 | 5.171 eV |
| ▸ | S26 | — | 0.020 | 5.176 eV |
| ▸ | S27 | — | 0.006 | 5.196 eV |
| ▸ | S28 | — | 0.005 | 5.222 eV |
| ▸ | S29 | — | 0.002 | 5.226 eV |
| ▸ | S30 | — | 0.001 | 5.237 eV |
| ▸ | S31 | — | 0.014 | 5.261 eV |
| ▸ | S32 | — | 0.041 | 5.278 eV |
| ▸ | S33 | — | 0.040 | 5.285 eV |
| ▸ | S34 | — | 0.100 | 5.289 eV |
| ▸ | S35 | — | 0.007 | 5.320 eV |
| ▸ | S36 | — | 0.025 | 5.326 eV |
| ▸ | S37 | — | 0.001 | 5.356 eV |
| ▸ | S38 | — | 0.016 | 5.390 eV |
| ▸ | S39 | — | 0.062 | 5.413 eV |
| ▸ | S40 | — | 0.030 | 5.421 eV |
| ▸ | S41 | — | 0.102 | 5.431 eV |
| ▸ | S42 | — | 0.011 | 5.437 eV |
| ▸ | S43 | — | 0.000 | 5.451 eV |
| ▸ | S44 | — | 0.000 | 5.468 eV |
| ▸ | S45 | — | 0.046 | 5.490 eV |
| ▸ | S46 | — | 0.000 | 5.505 eV |
| ▸ | S47 | — | 0.001 | 5.506 eV |
| ▸ | S48 | — | 0.000 | 5.554 eV |
| ▸ | S49 | — | 0.000 | 5.562 eV |
| ▸ | S50 | — | 0.000 | 5.620 eV |
| ▸ | S51 | — | 0.000 | 5.631 eV |
| ▸ | S52 | — | 0.001 | 5.636 eV |
| ▸ | S53 | — | 0.000 | 5.654 eV |
| ▸ | S54 | — | 0.002 | 5.698 eV |
| ▸ | S55 | — | 0.004 | 5.713 eV |
| ▸ | S56 | — | 0.000 | 5.738 eV |
| ▸ | S57 | — | 0.007 | 5.744 eV |
| ▸ | S58 | — | 0.005 | 5.749 eV |
| ▸ | S59 | — | 0.000 | 5.843 eV |
| ▸ | S60 | — | 0.000 | 5.892 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57475.25
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 15:06:47
Added 2026-09-15 11:10:33
Legacy ID None
System
Full Name Mg-tetraphenylporphyrin
Short Name MgTPP
Formula C44H28MgN4
Mass 637.0 u
Point Group D4
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 |
|---|---|---|---|---|---|---|---|
| 47 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 43 | |
| 194 | 6-31G* | NWChem | -1.0 | 0.5 | 194 | ||
| 391 | 6-31G* | NWChem | 0.0 | 0.0 | 397 | ||
| 797 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 928 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 2340 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 129 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 127 | |
| 198 | 6-31G* | NWChem | -2.0 | 0.0 | 198 | ||
| 88 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 85 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix