7-Day Online Training

Density Functional Theory Modelling at Molecular Level using Gaussian (DFT-G)

Spectral (IR, UV-Vis, NMR, Raman, and Fluorescence) Characteristics, Chemical Reactions, Intermolecular Interactions, Charge Transfer (MLCT & LMCT), Photovoltaics Studies, Chemical Hardness, Softness, Electron Affinity, and Electronegativity

Date: 10 Feb. 2026 - 16 Feb. 2026

Morning Batch: 9:00 AM – 10:00 AM IST Or Evening Batch: 9:00 PM – 10:00 PM IST

[Online Live Sessions along with Complete Recordings]

Speaker: Dr. Nikhil Aggarwal [Ph.D. Chemical Science, IIT Madras; M.Sc. (D.U.) & B.Sc. (DU)]

*Participants must have pre-installed GaussView and Gaussian Software Applications.* Participants can check the Supercomputing Resource at their respective Institutions (Links in Brochure).

Brochure

Registration

Introduction

We are glad to announce a 7-day Online Hands-on Training program on DFT Modelling of Molecules using Gaussian Software (DFT-G): Spectral (IR, UV, NMR, Raman and Emission Characteristics), Intermolecular Interactions, Chemical Reactions, and Charge Transfer studies.

In recent years, major scientific and industrial interest has been attracted to the multiscale structures involving nanoparticles, thin films, monolayers, etc, and their structure-property relationships. The need for such novel materials demands understanding the changes in structural and dynamic properties caused at the microscopic level.
Electronic structure calculations from Density functional theory (DFT) are a well-established approach for predicting a wide range of material properties. Not surprisingly, many advances have been made in theoretical models and simulation approaches to predicting electronic structure, optical behavior, and magnetic and mechanical properties.

Salient Features

The Hands-on Training Program is planned for Faculty, Post-docs, Research Scholars, and post-graduate students (Certification of Training Completion).
The training session is designed as per the guidelines defined by the UGC and can be used to publish Research Articles.
We understand the Academic schedules of participants, so complete lecture recordings will be given to all participants.

Hands-on training sessions will be taken in online mode. Lecture Mode: English
E-certificates will be provided to all registered participants.
Training will be provided on the Windows Operating system
Programming and coding knowledge is not required for the above hands-on training.
On successful Registration, an automated email will be sent to confirm your participation.

Click below for Registration (Deadline: 9 pm, 9th February 2026, Monda)

Registration

Brochure

Participants List: To be Updated 9 pm, 31st January 2026
Registration Deadline: 9 pm, 9th Feb. 2026 (Monday)

S No	Order number	Participants First Name	Participants Last Name	Academic Status	Present University/ Industry enrolled/associated to	State, Country

Detailed Daywise Schedule

Click Here for Registration

Day 1: 10th Feb. 2026

Fundamentals

Introduction to Computational Science: Quantum Mechanical vs. Molecular Mechanical Calculations
Density Functional Theory (DFT)
Molecular size vs. accuracy vs. Time factor
Molecular Structure Building
Pre-optimization

Day 2: 11th Feb. 2026

Molecular Structural Optimization

Basis Sets (6-311G* (d,p) and Functional (B3LYP, M062X etc.)
Geometry/Structure Optimization, Energy vs Iterations
Solvent Effect: Implicit model vs. Explicit mode, Solvent Mixtures
Energy Convergence

Day 3: 12th Feb. 2026

Frequency (Infrared Spectrum Computation)

Predict Stability
Dipole Moment Vector
Solubility
Vibrational frequencies (IR Spectrum)
Visualization of Vibrational Modes: Stretching vs. Bending, Asymmetric vs. Symmetric Stretching
Negative Frequencies and their correlation with intermediates and transition states
Frequency Shift on: Intermolecular interaction, Adsorption of molecule on surface, Metal Complexation