REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | 0.020 eV | ||
| LUMO+2 | Bg | 0 | -0.405 eV | ||
| LUMO+1 | Au | 0 | -1.370 eV | ||
| LUMO ● | Bg | 0 | -3.053 eV | ||
| HOMO ● | Au | 2 | -5.127 eV | ||
| HOMO-1 | Bg | 2 | -6.153 eV | ||
| HOMO-2 | Ag | 2 | -6.730 eV | ||
| HOMO-3 | Au | 2 | -7.045 eV | ||
| HOMO-4 | Bg | 2 | -7.115 eV | ||
| HOMO-5 | Bu | 2 | -7.250 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -23808.52
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 08:59:53
Added 2026-07-23 15:45:01
Legacy ID 204
System
Full Name Indigo
Short Name indigo
Formula C16H10N2O2
Mass 262.3 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 202 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 202 | |
| 826 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 951 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 204 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 204 | |
| 203 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 203 |
Input File
Output File
Coefficients
Serving Binaries