REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bu | 0 | 2.470 eV | ||
| LUMO+2 | Au | 0 | 1.977 eV | ||
| LUMO+1 | Bg | 0 | 0.285 eV | ||
| LUMO ● | Au | 0 | -1.825 eV | ||
| HOMO ● | Bg | 2 | -5.235 eV | ||
| HOMO-1 | Au | 2 | -7.022 eV | ||
| HOMO-2 | Bg | 2 | -8.432 eV | ||
| HOMO-3 | Ag | 2 | -9.244 eV | ||
| HOMO-4 | Au | 2 | -9.345 eV | ||
| HOMO-5 | Bu | 2 | -9.491 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -8449.61
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:23:24
Added 2026-07-23 15:45:14
Legacy ID 260
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
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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