REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.520 eV | ||
| LUMO+2 | Bg | 0 | -0.487 eV | ||
| LUMO+1 | Au | 0 | -0.542 eV | ||
| LUMO ● | Au | 0 | -2.011 eV | ||
| HOMO ● | Bg | 2 | -4.798 eV | ||
| HOMO-1 | Au | 2 | -5.980 eV | ||
| HOMO-2 | Bg | 2 | -6.236 eV | ||
| HOMO-3 | Bg | 2 | -6.968 eV | ||
| HOMO-4 | Au | 2 | -7.441 eV | ||
| HOMO-5 | Au | 2 | -7.841 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -40499.05
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:30:43
Added 2026-07-23 15:45:19
Legacy ID 287
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
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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