REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2u | 0 | 0.842 eV | ||
| LUMO+2 | A2u | 0 | 0.690 eV | ||
| LUMO+1 | E1u | 0 | 0.031 eV | ||
| LUMO ● | E1u | 0 | 0.031 eV | ||
| HOMO ● | B1u | 2 | -1.615 eV | ||
| HOMO-1 | A1g | 2 | -1.655 eV | ||
| HOMO-2 | A2g | 2 | -1.781 eV | ||
| HOMO-3 | E2g | 2 | -1.848 eV | ||
| HOMO-4 | E2g | 2 | -1.848 eV | ||
| HOMO-5 | A1u | 2 | -1.875 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -1.0
Spin 0.0
Total Energy [eV] -580242.61
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:48:10
Added 2026-07-23 15:47:00
Legacy ID 552
System
Full Name Cu_cluster_013
Short Name Cu_cluster_013
Formula Cu13
Mass 826.1 u
Point Group D6h
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 |
|---|---|---|---|---|---|---|---|
| 541 | B3LYP | 6-31G* | NWChem | -1.0 | 0.0 | 552 |
Input File
Output File
Coefficients
Serving Binaries