I will perform dft calculations, transition state and computational chemistry

Welcome to my professional Computational Chemistry service! I specialize in Density Functional Theory (DFT) calculations, molecular modeling, and reaction pathway analyses for academic research, biotech projects, and drug design.

Whether you need quick screening with light basis sets or high-level quantum calculations with extended basis sets, I provide accurate, data-driven, and publication-ready results.

What I Offer Across Packages:

• Quantum & Energy Calculations: Geometry optimization, single-point energy, conformational analysis, and 3D Potential Energy Surface (PES) mapping.
• Reaction Kinetics: Transition State (TS) search, intrinsic reaction coordinate (IRC), and activation energy calculations.
• Spectroscopic & Property Analysis: UV-Vis, IR spectra simulations, Electrostatic Potential (ESP) maps, and HOMO-LUMO gap analysis.
• Basis Sets & Methods: Flexible choices from standard/split-valence to triple-zeta & extended basis sets (e.g., STO-3G, 6-31G*, 6-311G, def2-SVP, def2-TZVP, cc-pVTZ) tailored to your computational needs.

Deliverables You Will Receive:

• Raw output files (.log, .out, .chk, .xyz, etc.)
• High-resolution 3D renders (PyMOL / VMD)
• Clear summary tables & spectral gra