REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | -1.502 eV | ||
| LUMO+2 | B2g | 0 | -1.502 eV | ||
| LUMO+1 | B1u | 0 | -2.356 eV | ||
| LUMO ● | Au | 0 | -2.356 eV | ||
| HOMO ● | B2g | 2 | -5.180 eV | ||
| HOMO-1 | B3g | 2 | -5.180 eV | ||
| HOMO-2 | Au | 2 | -6.131 eV | ||
| HOMO-3 | B1u | 2 | -6.131 eV | ||
| HOMO-4 | B1u | 2 | -6.307 eV | ||
| HOMO-5 | Au | 2 | -6.807 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -56315.81
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 16:20:36
Added 2026-07-29 09:39:48
Legacy ID None
System
Full Name Circumcoronene
Short Name Circumcoronene
Formula C54H18
Mass 666.7 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 770 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 891 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries