REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | -0.059 eV | ||
| LUMO+2 | Bu | 0 | -0.177 eV | ||
| LUMO+1 | Bg | 0 | -0.302 eV | ||
| LUMO ● | Au | 0 | -1.851 eV | ||
| HOMO ● | Bg | 2 | -4.799 eV | ||
| HOMO-1 | Au | 2 | -5.958 eV | ||
| HOMO-2 | Bg | 2 | -6.147 eV | ||
| HOMO-3 | Au | 2 | -6.607 eV | ||
| HOMO-4 | Ag | 2 | -8.058 eV | ||
| HOMO-5 | Bu | 2 | -8.443 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -30042.65
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:57:50
Added 2026-07-23 15:47:09
Legacy ID 580
System
Full Name Bithiophene
Short Name 2T
Formula C8H6S2
Mass 166.3 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 |
|---|---|---|---|---|---|---|---|
| 566 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 578 | |
| 754 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 984 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1037 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 567 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 579 | |
| 568 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 580 | |
| 607 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 620 | |
| 646 | 6-31G* | NWChem | 0.0 | 0.0 | 661 |
Input File
Output File
Coefficients
Serving Binaries