REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.583 eV | ||
| LUMO+2 | Ag | 0 | -0.686 eV | ||
| LUMO+1 | Bu | 0 | -1.277 eV | ||
| LUMO ● | E1u+ | 0 | -1.934 eV | ||
| HOMO ● | E1u+ | 2 | -1.934 eV | ||
| HOMO-1 | E2g+ | 2 | -2.310 eV | ||
| HOMO-2 | E2g+ | 2 | -2.310 eV | ||
| HOMO-3 | Ag | 2 | -2.349 eV | ||
| HOMO-4 | E2g+ | 2 | -2.987 eV | ||
| HOMO-5 | E2g+ | 2 | -2.987 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -1.0
Spin 0.0
Total Energy [eV] -1383666.18
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:48:56
Added 2026-07-23 15:47:02
Legacy ID 554
System
Full Name Cu_cluster_031
Short Name Cu_cluster_031
Formula Cu31
Mass 1969.9 u
Point Group C6h
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 |
|---|---|---|---|---|---|---|---|
| 543 | B3LYP | 6-31G* | NWChem | -1.0 | 0.0 | 554 |
Input File
Output File
Coefficients
Serving Binaries