SIAS Research Forum
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15 - 26 April 2024
About the Workshop
About the Workshop
Are you fascinated by the world of computational chemistry and eager to dive into the realm of Gaussian Software? Join us for an enriching online workshop designed exclusively for complete beginners! This workshop promises to demystify the intricacies of Gaussian Software, providing you with a solid foundation and practical skills to navigate the software with confidence.
The workshop will be aimed at complete beginners. The workshop will cover the basics of setting up input decks and interpreting output files, the use of the Graphical User Interface GaussView, and an introduction to more specialist topics such as the calculation of molecular properties, excited states, transition states and intermediates.
Course Highlights
Course Highlights
Learn the fundamentals of setting up input files and interpreting output files.
Gain practical, hands-on experience as participants will have the opportunity to run calculations on High-Performance Computing (HPC) systems.
Learn calculation of molecular properties, excited states, transition states, and intermediates.
As a unique feature of this workshop, participants will receive time-limited access to both High-Performance Computing resources and the Gaussian Software.
Course Plan
Session 1
Session 1
How to use HPC system
Session 2
Session 2
An Introduction to DFT. What is Basis Set?
Session 3
Session 3
Optimization of structures: Calculations and Analysis
Session 4
Session 4
Absorption spectra calculation.
Session 5
Session 5
Frequency and IR spectra calculations
Session 6
Session 6
TS and IRC calculations and analysis
Session 7
Session 7
Potential Energy Surface calculations
Session 8
Session 8
NBO Calculations
Session 9
Session 9
Hands-on session & Assignemnt evaluation
Session 10
Session 10
Hands-on session & Assignemnt evaluation
Speakers
Speakers
Dr. Azaj Ansari
Dr. Azaj Ansari
Assistant Professor, Central University of Haryana
Dr. Sabeel M Basheer
Dr. Sabeel M Basheer
Assistant Professor, VIT-AP University
Dr. Sanu Xavier
Dr. Sanu Xavier
CTO, MGU Innovation Foundation, MG University, Kerala
Mr. Jibin Sivanarayanan
Mr. Jibin Sivanarayanan
Research Scholar, IISER Thiruvananthapuram
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