Glimpse of the First Online Session || Dr. Gaurav Jhaa
#CASTEP #dmol3 #nanomaterials #dft #dftcalculations #quantumchemistry #dftvideos #dfttutorials #materialsstudio #PES #Gaussian #Gaussview #spartan #forcite #quantumguruji #gauravjhaa #homolumo #dftstudy #workshop #dftworkshop
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2nd 𝑳𝒊𝒗𝒆 𝑶𝒏𝒍𝒊𝒏𝒆 𝑺𝒆𝒔𝒔𝒊𝒐𝒏: All About Geometry Optimization using Gaussian
We are excited to announce our second live online session, "All About Geometry Optimization using Gaussian," following the overwhelming success of our first workshop on "Mastering Molecular Modeling for DFT Calculations." This upcoming session will delve deeper into the intricacies of geometry optimization using the Gaussian software. Join us for an insightful exploration of the various aspects of molecular geometry optimization and take your computational chemistry skills to the next level.
Session Overview:
In this comprehensive session, we will cover:
Introduction to Geometry Optimization: Understanding the fundamental concepts of geometry optimization in molecular modeling.
Gaussian Software Overview: Navigating through the Gaussian software and its interface for effective use.
Keywords for Optimization: A detailed discussion on various keywords used in Gaussian for geometry optimization and their significance.
Common Errors and Solutions: Identifying and troubleshooting general errors encountered during geometry optimization.
Use of Geometry Optimization: Exploring the practical applications and importance of geometry optimization in computational chemistry.
DFT and Geometry Optimization Process: Step-by-step guidance on conducting geometry optimization using density functional theory (DFT).
Stationary State and Equilibrium Geometry: Differentiating between stationary states and equilibrium geometry.
Transition State Geometry: Techniques for optimizing transition state geometries.
Wavefunction Stability: Ensuring the stability of the wavefunction during optimization.
Post-Optimization Steps: Comprehensive overview of the steps required after geometry optimization for characterization and research publication.
Who Should Attend:
Students and researchers in chemistry, physics, materials science, and related fields.
Professionals looking to incorporate DFT calculations into their research or projects.
Anyone interested in the computational aspects of molecular science.
Event Details:
Date: [30-06-2024]
Time: [10:00-11:30 AM (IST)]
Platform: [GMeet]
Registration Fees: 150 INR (Indians), 5$ (Others)
Registration Link:
https://forms.gle/ez1gcK1PBUL3FARd6
Take advantage of this opportunity to enhance your computational chemistry skills and network with fellow enthusiasts. Register now to secure your spot in this comprehensive live session on molecular modeling for DFT calculations!
Pay the Registration Fees Online and send the transaction details along with the payment receipt. After successful registration, a personal class link will be provided.
Payment Details
For Indians:
UPI ID: gauravjhaa17@okicici
Others
https://www.paypal.com/paypalme/gaura...