REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.504 eV | ||
| LUMO+2 | B3g | 0 | -0.581 eV | ||
| LUMO+1 | B1u | 0 | -1.449 eV | ||
| LUMO ● | B3g | 0 | -2.401 eV | ||
| HOMO ● | B1u | 1 | -4.008 eV | ||
| HOMO-1 | B2g | 1 | -4.483 eV | ||
| HOMO-2 | Au | 1 | -5.039 eV | ||
| HOMO-3 | B2g | 1 | -5.853 eV | ||
| HOMO-4 | B3g | 1 | -6.328 eV | ||
| HOMO-5 | Au | 1 | -6.555 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.0
Total Energy [eV] -39763.98
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:37:52
Added 2026-07-23 15:46:44
Legacy ID 522
System
Full Name Nonacene
Short Name 9A
Formula C38H22
Mass 478.6 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 |
|---|---|---|---|---|---|---|---|
| 498 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 509 | |
| 511 | 6-31G* | NWChem | 0.0 | 1.0 | 522 | ||
| 737 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 868 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries