REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bu | 0 | 1.888 eV | ||
| LUMO+2 | Au | 0 | 1.167 eV | ||
| LUMO+1 | Bg | 0 | -0.356 eV | ||
| LUMO ● | Au | 0 | -2.223 eV | ||
| HOMO ● | Bg | 2 | -4.751 eV | ||
| HOMO-1 | Au | 2 | -6.308 eV | ||
| HOMO-2 | Bg | 2 | -7.538 eV | ||
| HOMO-3 | Ag | 2 | -8.125 eV | ||
| HOMO-4 | Au | 2 | -8.340 eV | ||
| HOMO-5 | Bu | 2 | -8.348 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -8445.52
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:21:45
Added 2026-07-23 15:45:13
Legacy ID 250
System
Full Name Octatetraene
Short Name t-8A
Formula C8H10
Mass 106.2 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 |
|---|---|---|---|---|---|---|---|
| 239 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 240 | |
| 832 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1016 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 259 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 260 | |
| 249 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 250 |
Input File
Output File
Coefficients
Serving Binaries