REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | -0.534 eV | ||
| LUMO+2 | B3g | 0 | -0.937 eV | ||
| LUMO+1 | B1u | 0 | -1.924 eV | ||
| LUMO ● | B3g | 0 | -2.909 eV | ||
| HOMO ● | Au | 2 | -4.160 eV | ||
| HOMO-1 | B2g | 2 | -5.045 eV | ||
| HOMO-2 | Au | 2 | -5.912 eV | ||
| HOMO-3 | B1u | 2 | -6.341 eV | ||
| HOMO-4 | B2g | 2 | -6.686 eV | ||
| HOMO-5 | B3g | 2 | -6.970 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -35583.58
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:34:21
Added 2026-07-23 15:46:39
Legacy ID 508
System
Full Name Octacene
Short Name 8A
Formula C34H20
Mass 428.5 u
Point Group D2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 497 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 508 | |
| 510 | 6-31G* | NWChem | 0.0 | 1.0 | 521 | ||
| 736 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 867 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries