REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1 | 0 | -0.276 eV | ||
| LUMO+2 | B1 | 0 | -0.315 eV | ||
| LUMO+1 | A2 | 0 | -1.145 eV | ||
| LUMO ● | B2 | 0 | -2.233 eV | ||
| HOMO ● | A2 | 2 | -4.529 eV | ||
| HOMO-1 | B2 | 2 | -5.765 eV | ||
| HOMO-2 | B2 | 2 | -5.993 eV | ||
| HOMO-3 | A2 | 2 | -6.106 eV | ||
| HOMO-4 | B2 | 2 | -6.259 eV | ||
| HOMO-5 | A2 | 2 | -7.047 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -45048.09
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:58:21
Added 2026-07-23 15:47:09
Legacy ID 583
System
Full Name Terthiophene
Short Name 3T
Formula C12H8S3
Mass 248.4 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 569 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 581 | |
| 755 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 862 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1038 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 570 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 582 | |
| 571 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 583 | |
| 608 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 621 | |
| 647 | 6-31G* | NWChem | 0.0 | 0.0 | 662 |
Input File
Output File
Coefficients
Serving Binaries