Page 31 - CFM_Newsletter_CY22

Workshop

Five Days Hands-On Training on Density Functional Theory & its applications
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using Gaussian 16 (November 7 -10 ,2022)
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Every branch of chemistry uses density functional theory (DFT) for
geometric optimization, energy minimization, property calculations,
spectroscopic parameter calculations, etc. In this workshop, the
participants learnt about the fundamentals of DFT and gained insight
into the laws (and impart knowledge on new approaches in DFT) under
experienced trainers from SCUBE.

We invited Mr. Charitra Gour and Bobby Solanki, SCUBE, New
Delhi for this five-day hands-on training session on Density Functional
Theory and its application using Gaussian. Mr. Charitra Gour and
Bobby Solanki introduced us to theoretical aspects which included
topics like Potential Energy Surface (PES), Geometry Optimizations,
Gaussian job files, Vibrational Spectroscopy, Thermochemistry,
Methods in Gaussian (DFT, MM, Semi-Empirical), Solvation Methods,
Model Chemistry, and Gaussian Output followed by hands-on training
on Building Molecules, Running Electronic Structure Calculations,
Visualizing Spectra & Surfaces, Investigating Chemical Reactions &
Visualizing Orbitals.

Hands-on Session
Building Molecules
Running Electronic Structure Calculations
Visualizing Spectra & Surfaces
Investigating Chemical Reactions & Visualizing Orbitals

CFM Newsletter Jan. – Dec. 2022 31 Vol – 2