REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | 2.464 eV | ||
| LUMO+2 | A2u | 0 | 1.444 eV | ||
| LUMO+1 | A1g | 0 | 1.036 eV | ||
| LUMO ● | E2g | 0 | 0.167 eV | ||
| HOMO ● | E2g | 2 | 0.167 eV | ||
| HOMO-1 | A1u | 2 | -1.429 eV | ||
| HOMO-2 | E1u | 2 | -1.443 eV | ||
| HOMO-3 | E1u | 2 | -1.443 eV | ||
| HOMO-4 | A2g | 2 | -1.449 eV | ||
| HOMO-5 | E2g | 2 | -1.460 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -1.0
Spin 0.0
Total Energy [eV] -312436.21
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:47:58
Added 2026-07-23 15:47:00
Legacy ID 551
System
Full Name Cu_cluster_007
Short Name Cu_cluster_007
Formula Cu7
Mass 444.8 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 |
|---|---|---|---|---|---|---|---|
| 540 | B3LYP | 6-31G* | NWChem | -1.0 | 0.0 | 551 | |
| 539 | def2-QZVP | NWChem | -1.0 | 0.0 | 550 |
Input File
Output File
Coefficients
Serving Binaries