REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | 0.216 eV | ||
| LUMO+2 | Bg | 0 | -0.769 eV | ||
| LUMO+1 | Au | 0 | -0.825 eV | ||
| LUMO ● | Au | 0 | -2.285 eV | ||
| HOMO ● | Bg | 2 | -5.013 eV | ||
| HOMO-1 | Au | 2 | -6.190 eV | ||
| HOMO-2 | Bg | 2 | -6.473 eV | ||
| HOMO-3 | Bg | 2 | -7.189 eV | ||
| HOMO-4 | Au | 2 | -7.691 eV | ||
| HOMO-5 | Au | 2 | -8.088 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -40507.69
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 19:26:17
Added 2026-08-04 08:30:57
Legacy ID None
System
Full Name Anthra-dithiophene
Short Name ADF
Formula C18H10S2
Mass 290.4 u
Point Group C2h
Orientation yx
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
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 286 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 287 | |
| 815 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 945 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 288 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 289 | |
| 287 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 288 |
Input File
Output File
Coefficients
Serving Binaries