One-day User Training Workshop on Materials and Computational Chemistry Software MTA
Molecular Tailoring Approach software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level
Event Details
Date: Thursday, July 25, 2024
Venue: Online mode
Organized by: Centre for Development of Advanced Computing, Pune under NSM
About Molecular Tailoring Approach (MTA)
Quantum chemistry (QC) is a powerful tool for studying molecular properties, but its scalability is limited for large systems. MTA, developed by Prof. Gadre and collaborators, is a fragment-based method that enables ab initio calculations on large molecules using standard hardware. It is well-benchmarked and offers accurate estimations of molecular properties.
- Calculation of single-point energy/gradients
- Estimation of vibrational IR/Raman spectrum
- Geometry optimization at desired level of theory and basis set
- Estimation of inter/intramolecular interactions (e.g., H-bonds, Pi-Pi)
- Construction of potential energy surfaces
- Efficient use of off-the-shelf hardware
More Information:
ACS Publication,
MTA Dataset
Agenda
This one-day workshop includes lectures, demonstrations, and hands-on sessions to help participants understand and apply the MTA software.
Target Audience
Researchers, students, faculty, and professionals interested in computational chemistry and materials science. Participants will gain hands-on experience using MTA on the NSM HPC system.
Important Dates
- Registration starts: June 25, 2024
- Registration end: July 10, 2024
- Workshop date: July 25, 2024
- Mode of workshop: Online
Registration & Details:
Click here
Speakers
- Prof. Shridhar R. Gadre, INSA Senior Scientist, Savitribai Phule Pune University
- Dr. Subodh S. Khire, Postdoctoral Researcher, RIKEN, Japan
- Dr. Nityananda Sahu, Assistant Professor, IIT Jammu
- Kedar Nagnathrao Ghogale, Scientist E, C-DAC Pune
- Karamtoth Shankar Naik Rathod, Scientist D, C-DAC Pune
- Nisha Agrawal, Scientist E, C-DAC Pune
- Ashish Nayak, Project Engineer, C-DAC Pune
Organizing Committee
- Ashish Nayak, Project Engineer, C-DAC Pune
- Dr Paramita Ghosh, Senior Project Engineer, C-DAC Pune
- Rahul Dhethe, Project Engineer, C-DAC Pune
- Subhojeet Das, Project Engineer, C-DAC Pune
Workshop Coordinator
Nisha Agrawal, Scientist E, C-DAC Pune
Contact
For any questions or doubts and quick responses, feel free to post your queries on the
MSCC forum under the category MTA, or email us at:
mscc-support@cdac.in