REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 2.771 eV | ||
| LUMO+2 | Bu | 0 | 2.463 eV | ||
| LUMO+1 | Bg | 0 | 1.331 eV | ||
| LUMO ● | Au | 0 | -1.405 eV | ||
| HOMO ● | Bg | 2 | -5.460 eV | ||
| HOMO-1 | Au | 2 | -7.694 eV | ||
| HOMO-2 | Ag | 2 | -8.099 eV | ||
| HOMO-3 | Bu | 2 | -9.141 eV | ||
| HOMO-4 | Ag | 2 | -9.261 eV | ||
| HOMO-5 | Ag | 2 | -11.090 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -4238.53
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:21:28
Added 2026-07-23 15:45:13
Legacy ID 248
System
Full Name Butadiene
Short Name t-4A
Formula C4H6
Mass 54.1 u
Point Group C2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 237 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 238 | |
| 830 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1014 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 257 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 258 | |
| 247 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 248 |
Input File
Output File
Coefficients
Serving Binaries