REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B1u | 0 | 0.169 eV | ||
| LUMO+2 | Au | 0 | -0.113 eV | ||
| LUMO+1 | B2g | 0 | -2.214 eV | ||
| LUMO ● | B3g | 0 | -2.214 eV | ||
| HOMO ● | Au | 2 | -5.889 eV | ||
| HOMO-1 | B1u | 2 | -8.327 eV | ||
| HOMO-2 | B1u | 2 | -8.397 eV | ||
| HOMO-3 | B3g | 2 | -8.507 eV | ||
| HOMO-4 | B2g | 2 | -8.507 eV | ||
| HOMO-5 | B2g | 2 | -8.670 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
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Scene
| 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