REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | 0.261 eV | ||
| LUMO+2 | B1u | 0 | -0.313 eV | ||
| LUMO+1 | B2g | 0 | -0.871 eV | ||
| LUMO ● | B3g | 0 | -2.830 eV | ||
| HOMO ● | B1u | 2 | -5.300 eV | ||
| HOMO-1 | B2g | 2 | -6.004 eV | ||
| HOMO-2 | Au | 2 | -6.007 eV | ||
| HOMO-3 | B3g | 2 | -6.466 eV | ||
| HOMO-4 | B1u | 2 | -6.875 eV | ||
| HOMO-5 | B1g | 2 | -7.274 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -36340.92
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 16:47:50
Added 2026-07-29 09:43:27
Legacy ID None
System
Full Name Squaraine
Short Name Squaraine
Formula C20H20N2O6
Mass 384.4 u
Point Group D2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 777 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 901 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1055 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries