REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+1 | B1 | 0 | 3.394 eV | ||
| LUMO ● | A1 | 0 | 1.195 eV | ||
| HOMO ● | B2 | 2 | -6.165 eV | ||
| HOMO-1 | A1 | 2 | -8.450 eV | ||
| HOMO-2 | B1 | 2 | -12.524 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -2076.78
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:19:38
Added 2026-07-23 15:45:12
Legacy ID 236
System
Full Name Water
Short Name H2O
Formula H2O
Mass 18.0 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 233 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 234 | |
| 234 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 235 | |
| 235 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 236 |
Input File
Output File
Coefficients
Serving Binaries