HOMO-LUMO Energy Gap Calculator ⚛️
Energy Gap: 0 eV
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 these orbitals is crucial in quantum chemistry and DFT calculations.
How to Calculate HOMO-LUMO Gap Using NWChem ⚛️
To compute the **HOMO-LUMO gap** using **DFT in NWChem**, follow these steps:
- 1️⃣ Perform a **DFT calculation** in NWChem.
- 2️⃣ Extract **HOMO and LUMO** energies from the output file.
- 3️⃣ Use this calculator to compute the energy gap (LUMO – HOMO).
Why is the HOMO-LUMO Gap Important? 🌍
- 🔹 Determines **molecular stability**
- 🔹 Influences **optical and electronic properties**
- 🔹 Key factor in **semiconductor research**
- 🔹 Essential in **quantum chemistry calculations**
Disclaimer: This calculator provides an estimated energy gap and should be used for reference only.