REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | -0.489 eV | ||
| LUMO+2 | B1u | 0 | -0.531 eV | ||
| LUMO+1 | Au | 0 | -0.829 eV | ||
| LUMO ● | B2g | 0 | -2.295 eV | ||
| HOMO ● | Au | 2 | -4.830 eV | ||
| HOMO-1 | B2g | 2 | -6.278 eV | ||
| HOMO-2 | B3g | 2 | -6.799 eV | ||
| HOMO-3 | B1u | 2 | -6.896 eV | ||
| HOMO-4 | B3g | 2 | -6.980 eV | ||
| HOMO-5 | B1u | 2 | -7.124 eV |
Calculation
XC Functional PBE0
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -31335.84
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 14:07:56
Added 2026-07-23 15:47:17
Legacy ID 628
System
Full Name Terrylene
Short Name terrylene
Formula C30H16
Mass 376.5 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 275 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 276 | |
| 801 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 894 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 281 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 282 | |
| 278 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 279 | |
| 615 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 628 | |
| 654 | 6-31G* | NWChem | 0.0 | 0.0 | 669 |
Input File
Output File
Coefficients
Serving Binaries