REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | 1.471 eV | ||
| LUMO+2 | B1u | 0 | 0.800 eV | ||
| LUMO+1 | B3g | 0 | 0.305 eV | ||
| LUMO ● | B2g | 0 | -2.059 eV | ||
| HOMO ● | B1u | 2 | -6.464 eV | ||
| HOMO-1 | B3g | 2 | -7.532 eV | ||
| HOMO-2 | Au | 2 | -7.533 eV | ||
| HOMO-3 | B2g | 2 | -7.932 eV | ||
| HOMO-4 | B1u | 2 | -8.465 eV | ||
| HOMO-5 | B1g | 2 | -9.071 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36317.11
Code Orca 6.1.0
Author Peter Puschnig
Date 2025-06-10 16:02:51
Added 2026-08-20 15:03:35
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
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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
Transition Matrix