REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | -0.709 eV | ||
| LUMO+2 | A" | 0 | -0.928 eV | ||
| LUMO+1 | A" | 0 | -1.104 eV | ||
| LUMO ● | A' | 0 | -1.596 eV | ||
| HOMO ● | A" | 2 | -6.367 eV | ||
| HOMO-1 | A' | 2 | -6.820 eV | ||
| HOMO-2 | A" | 2 | -7.280 eV | ||
| HOMO-3 | A' | 2 | -7.287 eV | ||
| HOMO-4 | A" | 2 | -7.893 eV | ||
| HOMO-5 | A" | 2 | -8.233 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -29193.89
Code NWChem 7.3.1
Author Amir Kleiner
Date 2026-08-10 12:43:46
Added 2026-08-11 12:06:44
Legacy ID None
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 yz
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