REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+1 | E | 0 | -0.580 eV | ||
| LUMO ● | E | 0 | -0.580 eV | ||
| HOMO ● | A1 | 2 | -10.091 eV | ||
| HOMO-1 | E | 2 | -12.706 eV | ||
| HOMO-2 | E | 2 | -12.706 eV | ||
| HOMO-3 | A1 | 2 | -15.491 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -3083.24
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:19:00
Added 2026-07-23 15:45:12
Legacy ID 231
System
Full Name Carbon monoxide
Short Name CO
Formula CO
Mass 28.0 u
Point Group C4v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 230 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 231 | |
| 232 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 233 | |
| 231 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 232 |
Input File
Output File
Coefficients
Serving Binaries