TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 1.088 | 1.823 eV |
| ▸ | S2 | B2g | 0.000 | 1.962 eV |
| ▸ | S3 | B1g | 0.000 | 2.398 eV |
| ▸ | S4 | Au | 0.000 | 2.432 eV |
| ▸ | S5 | B3g | 0.000 | 2.541 eV |
| ▸ | S6 | Ag | 0.000 | 2.728 eV |
| ▸ | S7 | Au | 0.000 | 2.924 eV |
| ▸ | S8 | Au | 0.000 | 2.986 eV |
| ▸ | S9 | B2u | 0.003 | 3.159 eV |
| ▸ | S10 | B1u | 0.030 | 3.187 eV |
| ▸ | S11 | B3g | 0.000 | 3.297 eV |
| ▸ | S12 | Au | 0.000 | 3.342 eV |
| ▸ | S13 | B3u | 0.018 | 3.444 eV |
| ▸ | S14 | B1g | 0.000 | 3.514 eV |
| ▸ | S15 | B1g | 0.000 | 3.790 eV |
| ▸ | S16 | Ag | 0.000 | 3.910 eV |
| ▸ | S17 | B3u | 0.451 | 3.912 eV |
| ▸ | S18 | B2g | 0.000 | 4.191 eV |
| ▸ | S19 | B2g | 0.000 | 4.394 eV |
| ▸ | S20 | B2u | 0.001 | 4.434 eV |
| ▸ | S21 | B1g | 0.000 | 4.450 eV |
| ▸ | S22 | B3g | 0.000 | 4.456 eV |
| ▸ | S23 | Ag | 0.000 | 4.535 eV |
| ▸ | S24 | B1u | 0.023 | 4.765 eV |
| ▸ | S25 | B1u | 0.008 | 4.829 eV |
| ▸ | S26 | B2g | 0.000 | 4.929 eV |
| ▸ | S27 | B3g | 0.000 | 4.942 eV |
| ▸ | S28 | B2u | 0.000 | 5.003 eV |
| ▸ | S29 | Ag | 0.000 | 5.100 eV |
| ▸ | S30 | B3u | 0.007 | 5.102 eV |
| ▸ | S31 | B1u | 0.098 | 5.158 eV |
| ▸ | S32 | B2g | 0.000 | 5.194 eV |
| ▸ | S33 | B2g | 0.000 | 5.316 eV |
| ▸ | S34 | B2g | 0.000 | 5.395 eV |
| ▸ | S35 | B1u | 0.011 | 5.399 eV |
| ▸ | S36 | Au | 0.000 | 5.473 eV |
| ▸ | S37 | B3u | 1.452 | 5.490 eV |
| ▸ | S38 | B1g | 0.000 | 5.514 eV |
| ▸ | S39 | B3g | 0.000 | 5.545 eV |
| ▸ | S40 | Au | 0.000 | 5.563 eV |
| ▸ | S41 | B2g | 0.000 | 5.629 eV |
| ▸ | S42 | Ag | 0.000 | 5.636 eV |
| ▸ | S43 | Au | 0.000 | 5.686 eV |
| ▸ | S44 | B3g | 0.000 | 5.730 eV |
| ▸ | S45 | B2u | 0.007 | 5.743 eV |
| ▸ | S46 | B3g | 0.000 | 5.886 eV |
| ▸ | S47 | B3u | 0.583 | 5.892 eV |
| ▸ | S48 | B2u | 0.006 | 5.919 eV |
| ▸ | S49 | B1u | 0.097 | 5.928 eV |
| ▸ | S50 | B1g | 0.000 | 5.935 eV |
| ▸ | S51 | Ag | 0.000 | 5.962 eV |
| ▸ | S52 | B2u | 0.001 | 5.981 eV |
| ▸ | S53 | B1g | 0.000 | 5.995 eV |
| ▸ | S54 | B2g | 0.000 | 6.118 eV |
| ▸ | S55 | B3u | 0.860 | 6.143 eV |
| ▸ | S56 | B3g | 0.000 | 6.179 eV |
| ▸ | S57 | Ag | 0.000 | 6.240 eV |
| ▸ | S58 | B2u | 0.008 | 6.247 eV |
| ▸ | S59 | Au | 0.000 | 6.271 eV |
| ▸ | S60 | B3g | 0.000 | 6.272 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -117822.46
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 03:29:33
Added 2026-09-15 11:23:51
Legacy ID None
System
Full Name Platinum bis(1,3-dithiole-2-thione-4,5-dithiolate)
Short Name Pt(dmit)2
Formula C6PtS10
Mass 587.8 u
Point Group D2h
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2354 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix