REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.782 eV | ||
| LUMO+2 | None | 0 | -1.120 eV | ||
| LUMO+1 | None | 0 | -1.720 eV | ||
| LUMO ● | None | 0 | -1.780 eV | ||
| HOMO ● | None | 2 | -5.235 eV | ||
| HOMO-1 | None | 2 | -5.306 eV | ||
| HOMO-2 | None | 2 | -5.537 eV | ||
| HOMO-3 | None | 2 | -5.979 eV | ||
| HOMO-4 | None | 2 | -6.459 eV | ||
| HOMO-5 | None | 2 | -6.728 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -31376.63
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:25:08
Added 2026-07-23 15:47:46
Legacy ID 726
System
Full Name Heptahelicene
Short Name heptahelicene
Formula C30H18
Mass 378.5 u
Point Group
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 708 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 724 | |
| 710 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 726 | |
| 709 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 725 |
Input File
Output File
Coefficients
Serving Binaries