I will perform dft calculations and computational chemistry analysis

I offer high-level data analysis using trusted computational chemistry tools. I will perform accurate Density Functional Theory (DFT) calculations for your compounds using advanced software and reliable methodologies.

Services I Offer:

• DFT Calculations (Ground & Excited States)
• Geometry Optimization & Energy Calculations
• HOMOLUMO Analysis & Band Gap Estimation
• Total Density of States (TDOS)
• Molecular Electrostatic Potential (MEP)
• Reduced Density Gradient (RDG)
• RDG Isosurface Visualization

Software Expertise:

• Gaussian
• GaussView 6.0
• VMD
• GaussSum 2.2

What You Will Receive:

• Optimized Molecular Structures (Ground & Excited States)
• Energy Values with Detailed Analysis Reports
• Complete Output Files (.log, .chk, .gjf, etc.)
• High-Quality Visualizations & Plots (ESP, RDG, DOS)
• A detailed list of calculated properties on demand