REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | 0.923 eV | ||
| LUMO+2 | B3g | 0 | 0.422 eV | ||
| LUMO+1 | B2g | 0 | -0.282 eV | ||
| LUMO ● | B1u | 0 | -0.806 eV | ||
| HOMO ● | B3g | 1 | -3.676 eV | ||
| HOMO-1 | Au | 1 | -5.238 eV | ||
| HOMO-2 | B2g | 1 | -6.524 eV | ||
| HOMO-3 | B1u | 1 | -6.624 eV | ||
| HOMO-4 | Au | 1 | -7.646 eV | ||
| HOMO-5 | B3g | 1 | -7.973 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.0
Total Energy [eV] -18860.41
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:41:59
Added 2026-07-23 15:46:50
Legacy ID 534
System
Full Name Tetracene (triplet)
Short Name 4A_triplet
Formula C18H12
Mass 228.3 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 |
|---|---|---|---|---|---|---|---|
| 523 | B3LYP | 6-31G* | NWChem | 0.0 | 1.0 | 534 |
Input File
Output File
Coefficients
Serving Binaries