TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.000 | 1.927 eV |
| ▸ | S2 | B3 | 0.000 | 2.083 eV |
| ▸ | S3 | B2 | 0.000 | 2.083 eV |
| ▸ | S4 | B1 | 0.000 | 2.572 eV |
| ▸ | S5 | B2 | 0.015 | 2.613 eV |
| ▸ | S6 | B3 | 0.015 | 2.613 eV |
| ▸ | S7 | B1 | 0.000 | 3.426 eV |
| ▸ | S8 | A | 0.000 | 3.517 eV |
| ▸ | S9 | B1 | 0.000 | 3.810 eV |
| ▸ | S10 | B1 | 0.000 | 3.890 eV |
| ▸ | S11 | A | 0.000 | 4.051 eV |
| ▸ | S12 | B2 | 0.002 | 4.121 eV |
| ▸ | S13 | B3 | 0.002 | 4.121 eV |
| ▸ | S14 | B3 | 1.477 | 4.170 eV |
| ▸ | S15 | B2 | 1.477 | 4.170 eV |
| ▸ | S16 | A | 0.000 | 4.354 eV |
| ▸ | S17 | B3 | 0.073 | 4.642 eV |
| ▸ | S18 | B2 | 0.073 | 4.642 eV |
| ▸ | S19 | A | 0.000 | 5.072 eV |
| ▸ | S20 | B1 | 0.000 | 5.204 eV |
| ▸ | S21 | B3 | 0.405 | 5.327 eV |
| ▸ | S22 | B2 | 0.405 | 5.327 eV |
| ▸ | S23 | B1 | 0.000 | 5.418 eV |
| ▸ | S24 | B1 | 0.000 | 5.490 eV |
| ▸ | S25 | B1 | 0.000 | 5.536 eV |
| ▸ | S26 | B1 | 0.000 | 5.577 eV |
| ▸ | S27 | B2 | 0.001 | 5.606 eV |
| ▸ | S28 | B3 | 0.001 | 5.606 eV |
| ▸ | S29 | A | 0.000 | 5.663 eV |
| ▸ | S30 | A | 0.000 | 5.749 eV |
| ▸ | S31 | A | 0.000 | 5.782 eV |
| ▸ | S32 | B3 | 0.000 | 5.848 eV |
| ▸ | S33 | B2 | 0.000 | 5.848 eV |
| ▸ | S34 | A | 0.000 | 6.104 eV |
| ▸ | S35 | B1 | 0.000 | 6.109 eV |
| ▸ | S36 | A | 0.000 | 6.162 eV |
| ▸ | S37 | A | 0.000 | 6.173 eV |
| ▸ | S38 | A | 0.000 | 6.183 eV |
| ▸ | S39 | B1 | 0.002 | 6.228 eV |
| ▸ | S40 | B1 | 0.000 | 6.289 eV |
| ▸ | S41 | B1 | 0.001 | 6.330 eV |
| ▸ | S42 | B1 | 0.000 | 6.381 eV |
| ▸ | S43 | B3 | 0.035 | 6.441 eV |
| ▸ | S44 | B2 | 0.035 | 6.441 eV |
| ▸ | S45 | B1 | 0.001 | 6.656 eV |
| ▸ | S46 | B3 | 0.000 | 6.676 eV |
| ▸ | S47 | B2 | 0.000 | 6.676 eV |
| ▸ | S48 | A | 0.000 | 6.693 eV |
| ▸ | S49 | A | 0.000 | 6.753 eV |
| ▸ | S50 | A | 0.000 | 6.820 eV |
| ▸ | S51 | B2 | 0.000 | 6.845 eV |
| ▸ | S52 | B3 | 0.000 | 6.845 eV |
| ▸ | S53 | B2 | 0.345 | 6.893 eV |
| ▸ | S54 | B3 | 0.345 | 6.893 eV |
| ▸ | S55 | B2 | 0.000 | 6.938 eV |
| ▸ | S56 | B3 | 0.000 | 6.938 eV |
| ▸ | S57 | B1 | 0.002 | 6.978 eV |
| ▸ | S58 | B3 | 0.000 | 7.086 eV |
| ▸ | S59 | B2 | 0.000 | 7.086 eV |
| ▸ | S60 | B1 | 0.000 | 7.101 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -67931.89
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:36:05
Added 2026-09-14 08:50:11
Legacy ID None
System
Full Name Nickel(II) porphine
Short Name NiP
Formula C20H12N4Ni
Mass 367.0 u
Point Group D2
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 |
|---|---|---|---|---|---|---|---|
| 2019 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix