TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.734 | 2.438 eV |
| ▸ | S2 | B3u | 0.734 | 2.438 eV |
| ▸ | S3 | B1g | 0.000 | 3.143 eV |
| ▸ | S4 | Ag | 0.000 | 3.243 eV |
| ▸ | S5 | B1g | 0.000 | 3.438 eV |
| ▸ | S6 | B3g | 0.000 | 3.916 eV |
| ▸ | S7 | B2g | 0.000 | 3.916 eV |
| ▸ | S8 | Ag | 0.000 | 3.928 eV |
| ▸ | S9 | B2g | 0.000 | 3.980 eV |
| ▸ | S10 | B3g | 0.000 | 3.980 eV |
| ▸ | S11 | Ag | 0.000 | 4.163 eV |
| ▸ | S12 | B1g | 0.000 | 4.177 eV |
| ▸ | S13 | B2u | 0.001 | 4.261 eV |
| ▸ | S14 | B3u | 0.001 | 4.261 eV |
| ▸ | S15 | B1g | 0.000 | 4.418 eV |
| ▸ | S16 | Ag | 0.000 | 4.579 eV |
| ▸ | S17 | B3u | 0.645 | 4.595 eV |
| ▸ | S18 | B2u | 0.645 | 4.595 eV |
| ▸ | S19 | B1g | 0.000 | 4.678 eV |
| ▸ | S20 | B3u | 0.018 | 4.689 eV |
| ▸ | S21 | B2u | 0.018 | 4.689 eV |
| ▸ | S22 | B1u | 0.006 | 4.725 eV |
| ▸ | S23 | B1g | 0.000 | 4.735 eV |
| ▸ | S24 | B3u | 0.670 | 4.741 eV |
| ▸ | S25 | B2u | 0.670 | 4.741 eV |
| ▸ | S26 | Au | 0.000 | 4.819 eV |
| ▸ | S27 | B1u | 0.000 | 4.821 eV |
| ▸ | S28 | Au | 0.000 | 4.908 eV |
| ▸ | S29 | B2u | 0.047 | 4.953 eV |
| ▸ | S30 | B3u | 0.047 | 4.953 eV |
| ▸ | S31 | Ag | 0.000 | 4.985 eV |
| ▸ | S32 | B1u | 0.000 | 5.060 eV |
| ▸ | S33 | B3u | 0.432 | 5.338 eV |
| ▸ | S34 | B2u | 0.432 | 5.338 eV |
| ▸ | S35 | B1g | 0.000 | 5.380 eV |
| ▸ | S36 | B1g | 0.000 | 5.389 eV |
| ▸ | S37 | Ag | 0.000 | 5.435 eV |
| ▸ | S38 | B2g | 0.000 | 5.471 eV |
| ▸ | S39 | B3g | 0.000 | 5.471 eV |
| ▸ | S40 | B3g | 0.000 | 5.534 eV |
| ▸ | S41 | B2g | 0.000 | 5.534 eV |
| ▸ | S42 | B1g | 0.000 | 5.568 eV |
| ▸ | S43 | B3u | 0.647 | 5.581 eV |
| ▸ | S44 | B2u | 0.647 | 5.581 eV |
| ▸ | S45 | Ag | 0.000 | 5.665 eV |
| ▸ | S46 | Ag | 0.000 | 5.698 eV |
| ▸ | S47 | B3g | 0.000 | 5.716 eV |
| ▸ | S48 | B2g | 0.000 | 5.716 eV |
| ▸ | S49 | B2u | 0.521 | 5.757 eV |
| ▸ | S50 | B3u | 0.521 | 5.757 eV |
| ▸ | S51 | B1g | 0.000 | 5.806 eV |
| ▸ | S52 | B1g | 0.000 | 5.823 eV |
| ▸ | S53 | Au | 0.000 | 5.827 eV |
| ▸ | S54 | B2u | 0.096 | 5.955 eV |
| ▸ | S55 | B3u | 0.096 | 5.955 eV |
| ▸ | S56 | B1g | 0.000 | 6.142 eV |
| ▸ | S57 | B2u | 0.722 | 6.181 eV |
| ▸ | S58 | B3u | 0.722 | 6.181 eV |
| ▸ | S59 | Ag | 0.000 | 6.262 eV |
| ▸ | S60 | Au | 0.000 | 6.303 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48600.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 22:45:39
Added 2026-09-15 11:21:47
Legacy ID None
System
Full Name Platinum(II) phthalocyanine
Short Name PtPc
Formula C32H16N8Pt
Mass 707.6 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 |
|---|---|---|---|---|---|---|---|
| 2352 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix