how to know the homo lumo from dft calculations nwchem
how to know the homo lumo from dft calculations nwchem Read Post »
HOMO-LUMO Energy Gap Calculator HOMO-LUMO Energy Gap Calculator ⚛️ HOMO Energy (eV): LUMO Energy (eV): Energy Gap: 0 eV Clear ❌ Reload 🔄 What is the HOMO-LUMO Energy Gap? 🔬 In molecular orbital theory, the **HOMO (Highest Occupied Molecular Orbital)** and **LUMO (Lowest Unoccupied Molecular Orbital)** define a molecule’s electronic properties. The energy difference between […]