I will do dft density functional theory calculations and computational chemistry task

Hello! I'm Humaira comp, Years of experience in computational chemistry, I offer high-level data analysis using the most trusted chemistry tools. I will perform density functional theory DFT calculations by using different software of your compounds and computational chemistry task.

Services I Offer:

• DFT Calculations (Ground and excited states)
• Geometry optimization and energy calculations
• HOMO-LUMO analysis, band gap estimation
• TDOS
• MEP
•  Scattering RDG
• RDG isosurface

Software Expertise:

• Gaussian
• GaussView 6.0
• VMD
• GaussSum 2.2

 What You will Receive:

• Optimized structures (Ground/Excited States)
• Energy values and analysis reports
• Output files (.log, .chk, .gjf, etc.)
• Visualizations and plots (ESP)

A detailed list of properties and calculations will be provided on demand.

Note:

If your molecule contain greater number of atoms or complex molecule then DFT calculations take more time then expected.

I offer discount on more number of molecules.