REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.454 eV | ||
| LUMO+2 | Au | 0 | -0.003 eV | ||
| LUMO+1 | Bg | 0 | -0.979 eV | ||
| LUMO ● | Au | 0 | -1.927 eV | ||
| HOMO ● | Bg | 2 | -4.962 eV | ||
| HOMO-1 | Au | 2 | -6.011 eV | ||
| HOMO-2 | Au | 2 | -6.832 eV | ||
| HOMO-3 | Bg | 2 | -6.902 eV | ||
| HOMO-4 | Au | 2 | -7.033 eV | ||
| HOMO-5 | Bg | 2 | -7.103 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -60094.25
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:58:30
Added 2026-07-23 15:47:09
Legacy ID 584
System
Full Name Quaterthiophene
Short Name 4T
Formula C16H10S4
Mass 330.5 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 |
|---|---|---|---|---|---|---|---|
| 572 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 584 | |
| 756 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 880 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1039 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 573 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 585 | |
| 574 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 586 | |
| 609 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 622 | |
| 648 | 6-31G* | NWChem | 0.0 | 0.0 | 663 |
Input File
Output File
Coefficients
Serving Binaries