TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.699 | 2.257 eV |
| ▸ | S2 | B2u | 0.699 | 2.257 eV |
| ▸ | S3 | B2u | 0.033 | 3.998 eV |
| ▸ | S4 | B3u | 0.033 | 3.998 eV |
| ▸ | S5 | B1g | 0.000 | 3.999 eV |
| ▸ | S6 | B1g | 0.000 | 4.008 eV |
| ▸ | S7 | Ag | 0.000 | 4.038 eV |
| ▸ | S8 | B2g | 0.000 | 4.084 eV |
| ▸ | S9 | B3g | 0.000 | 4.084 eV |
| ▸ | S10 | B1g | 0.000 | 4.257 eV |
| ▸ | S11 | B1g | 0.000 | 4.281 eV |
| ▸ | S12 | Ag | 0.000 | 4.383 eV |
| ▸ | S13 | B3u | 0.873 | 4.435 eV |
| ▸ | S14 | B2u | 0.874 | 4.435 eV |
| ▸ | S15 | Ag | 0.000 | 4.450 eV |
| ▸ | S16 | Au | 0.000 | 4.464 eV |
| ▸ | S17 | B2u | 0.001 | 4.493 eV |
| ▸ | S18 | B3u | 0.001 | 4.493 eV |
| ▸ | S19 | B1u | 0.006 | 4.500 eV |
| ▸ | S20 | Au | 0.000 | 4.508 eV |
| ▸ | S21 | B1u | 0.000 | 4.564 eV |
| ▸ | S22 | Au | 0.000 | 4.569 eV |
| ▸ | S23 | B1g | 0.000 | 4.587 eV |
| ▸ | S24 | B3u | 1.528 | 4.595 eV |
| ▸ | S25 | B2u | 1.528 | 4.595 eV |
| ▸ | S26 | Ag | 0.000 | 4.614 eV |
| ▸ | S27 | Ag | 0.000 | 4.665 eV |
| ▸ | S28 | B2u | 0.059 | 4.727 eV |
| ▸ | S29 | B3u | 0.059 | 4.727 eV |
| ▸ | S30 | B1g | 0.000 | 4.844 eV |
| ▸ | S31 | B2g | 0.000 | 4.993 eV |
| ▸ | S32 | B3g | 0.000 | 4.993 eV |
| ▸ | S33 | B2u | 0.334 | 5.222 eV |
| ▸ | S34 | B3u | 0.334 | 5.222 eV |
| ▸ | S35 | B3g | 0.000 | 5.285 eV |
| ▸ | S36 | B2g | 0.000 | 5.285 eV |
| ▸ | S37 | B1g | 0.000 | 5.441 eV |
| ▸ | S38 | Ag | 0.000 | 5.664 eV |
| ▸ | S39 | B3u | 0.023 | 5.700 eV |
| ▸ | S40 | B2u | 0.023 | 5.700 eV |
| ▸ | S41 | Ag | 0.000 | 5.756 eV |
| ▸ | S42 | Au | 0.000 | 5.891 eV |
| ▸ | S43 | B1g | 0.000 | 6.029 eV |
| ▸ | S44 | Au | 0.000 | 6.047 eV |
| ▸ | S45 | B1u | 0.000 | 6.064 eV |
| ▸ | S46 | Ag | 0.000 | 6.194 eV |
| ▸ | S47 | B1g | 0.000 | 6.214 eV |
| ▸ | S48 | B1u | 0.000 | 6.240 eV |
| ▸ | S49 | B2g | 0.000 | 6.313 eV |
| ▸ | S50 | B3g | 0.000 | 6.313 eV |
| ▸ | S51 | B2u | 0.477 | 6.318 eV |
| ▸ | S52 | B3u | 0.477 | 6.318 eV |
| ▸ | S53 | B1g | 0.000 | 6.394 eV |
| ▸ | S54 | Ag | 0.000 | 6.423 eV |
| ▸ | S55 | B2u | 0.011 | 6.469 eV |
| ▸ | S56 | B3u | 0.011 | 6.469 eV |
| ▸ | S57 | B1g | 0.000 | 6.552 eV |
| ▸ | S58 | Ag | 0.000 | 6.567 eV |
| ▸ | S59 | B1g | 0.000 | 6.575 eV |
| ▸ | S60 | Ag | 0.000 | 6.588 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50799.04
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:38:03
Added 2026-09-15 11:09:36
Legacy ID None
System
Full Name Mg-phthalocyanine
Short Name MgPc
Formula C32H16MgN8
Mass 536.8 u
Point Group D4h
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 |
|---|---|---|---|---|---|---|---|
| 558 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 569 | |
| 789 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 919 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 2339 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix