REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -1.792 eV | ||
| LUMO+2 | B1u | 0 | -2.126 eV | ||
| LUMO+1 | Au | 0 | -2.243 eV | ||
| LUMO ● | B2g | 0 | -3.839 eV | ||
| HOMO ● | Au | 2 | -6.369 eV | ||
| HOMO-1 | B3u | 2 | -7.721 eV | ||
| HOMO-2 | B1g | 2 | -7.723 eV | ||
| HOMO-3 | B3g | 2 | -7.831 eV | ||
| HOMO-4 | B1u | 2 | -7.993 eV | ||
| HOMO-5 | B2g | 2 | -8.017 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -36233.96
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 16:32:35
Added 2026-07-29 09:42:22
Legacy ID None
System
Full Name perylenetetracarboxylic-diimide
Short Name PTCDI
Formula C24H10N2O4
Mass 390.4 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 775 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 899 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries