REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | -1.112 eV | ||
| LUMO+2 | A" | 0 | -1.361 eV | ||
| LUMO+1 | A" | 0 | -1.677 eV | ||
| LUMO ● | A' | 0 | -1.956 eV | ||
| HOMO ● | A" | 2 | -5.401 eV | ||
| HOMO-1 | A' | 2 | -5.835 eV | ||
| HOMO-2 | A" | 2 | -6.139 eV | ||
| HOMO-3 | A' | 2 | -6.236 eV | ||
| HOMO-4 | A" | 2 | -6.254 eV | ||
| HOMO-5 | A' | 2 | -6.875 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -29148.53
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:26:52
Added 2026-07-23 15:47:47
Legacy ID 731
System
Full Name Tetracene-maleic-anhydride inner-ring short-direction
Short Name 4A-MAD_is
Formula C22H14O3
Mass 326.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 714 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 730 | |
| 857 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 860 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 975 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 716 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 732 | |
| 715 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 731 |
Input File
Output File
Coefficients
Serving Binaries