I will do density functional theory calculations ,dft studies

DFT and TD-DFT Computational Chemistry Analysis | Gaussian 16, Multiwfn, VMD, Origin

I provide high-quality computational chemistry simulations and quantum chemical analysis using Gaussian 16, Multiwfn, VMD, and Origin Pro 2022.

What I Offer:

• DFT Optimization: Geometry optimization of your molecular structure at the ground state (time depends on atom count).
• TD-DFT Calculations: Energy and excitation analysis at n = 20 states, including wavelength (nm), oscillator strength, excitation values, and % HOMOLUMO assignment.
• UV-Vis Spectra: Generation of UVVis spectra using Multiwfn and Origin (with or without solvent, per your choice).
• HOMO & LUMO Visualization: Creation of .fchk and cube files to display electron density regions and compute the energy gap (Eg).
• EDDMs (Electron Density Difference Maps): Identification of electron depletion and accumulation regions for excited states.
• Reorganization Energy Calculations: Determination of electronhole values during excitations.
• TDM and Photovoltaic Parameters:
• Transition Density Matrix (TDM)
• Open Circuit Voltage (Voc)
• Light Harvesting Efficiency (LHE)
• Fill Factor and Power Conversion Efficiency (PCE)