TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.019 | 2.732 eV |
| ▸ | S2 | B3u | 0.019 | 2.732 eV |
| ▸ | S3 | B1g | 0.000 | 3.205 eV |
| ▸ | S4 | B1g | 0.000 | 3.297 eV |
| ▸ | S5 | Ag | 0.000 | 3.419 eV |
| ▸ | S6 | B2g | 0.000 | 3.780 eV |
| ▸ | S7 | B3g | 0.000 | 3.780 eV |
| ▸ | S8 | Ag | 0.000 | 3.949 eV |
| ▸ | S9 | B3u | 1.382 | 4.219 eV |
| ▸ | S10 | B2u | 1.382 | 4.219 eV |
| ▸ | S11 | B2u | 0.285 | 4.805 eV |
| ▸ | S12 | B3u | 0.285 | 4.805 eV |
| ▸ | S13 | B2g | 0.000 | 4.860 eV |
| ▸ | S14 | B3g | 0.000 | 4.860 eV |
| ▸ | S15 | Ag | 0.000 | 4.950 eV |
| ▸ | S16 | B2g | 0.000 | 5.058 eV |
| ▸ | S17 | B3g | 0.000 | 5.058 eV |
| ▸ | S18 | Ag | 0.000 | 5.081 eV |
| ▸ | S19 | B1g | 0.000 | 5.226 eV |
| ▸ | S20 | B3u | 0.234 | 5.368 eV |
| ▸ | S21 | B2u | 0.234 | 5.368 eV |
| ▸ | S22 | B1u | 0.000 | 5.529 eV |
| ▸ | S23 | Au | 0.000 | 5.541 eV |
| ▸ | S24 | B1g | 0.000 | 5.542 eV |
| ▸ | S25 | B1g | 0.000 | 5.724 eV |
| ▸ | S26 | Ag | 0.000 | 5.724 eV |
| ▸ | S27 | B2u | 0.047 | 5.825 eV |
| ▸ | S28 | B3u | 0.047 | 5.825 eV |
| ▸ | S29 | B1g | 0.000 | 5.841 eV |
| ▸ | S30 | B1g | 0.000 | 5.885 eV |
| ▸ | S31 | Ag | 0.000 | 6.042 eV |
| ▸ | S32 | Au | 0.000 | 6.178 eV |
| ▸ | S33 | Ag | 0.000 | 6.204 eV |
| ▸ | S34 | Ag | 0.000 | 6.271 eV |
| ▸ | S35 | Au | 0.000 | 6.294 eV |
| ▸ | S36 | B1g | 0.000 | 6.357 eV |
| ▸ | S37 | B1g | 0.000 | 6.387 eV |
| ▸ | S38 | B1u | 0.000 | 6.391 eV |
| ▸ | S39 | Au | 0.000 | 6.414 eV |
| ▸ | S40 | B1u | 0.000 | 6.431 eV |
| ▸ | S41 | Ag | 0.000 | 6.457 eV |
| ▸ | S42 | Au | 0.000 | 6.514 eV |
| ▸ | S43 | B3u | 0.211 | 6.579 eV |
| ▸ | S44 | B2u | 0.211 | 6.579 eV |
| ▸ | S45 | B1g | 0.000 | 6.593 eV |
| ▸ | S46 | B1u | 0.002 | 6.650 eV |
| ▸ | S47 | Ag | 0.000 | 6.657 eV |
| ▸ | S48 | B3u | 0.463 | 6.897 eV |
| ▸ | S49 | B2u | 0.463 | 6.897 eV |
| ▸ | S50 | B3g | 0.000 | 6.916 eV |
| ▸ | S51 | B2g | 0.000 | 6.916 eV |
| ▸ | S52 | Au | 0.000 | 7.010 eV |
| ▸ | S53 | B3g | 0.000 | 7.059 eV |
| ▸ | S54 | B2g | 0.000 | 7.059 eV |
| ▸ | S55 | B2g | 0.000 | 7.116 eV |
| ▸ | S56 | B3g | 0.000 | 7.116 eV |
| ▸ | S57 | B1u | 0.000 | 7.154 eV |
| ▸ | S58 | B1g | 0.000 | 7.192 eV |
| ▸ | S59 | B1u | 0.000 | 7.193 eV |
| ▸ | S60 | B2u | 0.073 | 7.222 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30132.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:51:13
Added 2026-09-15 11:21:22
Legacy ID None
System
Full Name Platinum(II) porphine
Short Name PtP
Formula C20H12N4Pt
Mass 503.4 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 |
|---|---|---|---|---|---|---|---|
| 2351 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix