Embedded Files
Open Educational Resources
Open Educational Resources
Quantum Mechanics: Postulates — FYUG Question Bank
Quantum Mechanics: Postulates — FYUG Question Bank
Quantum Chemistry Lecture Notes
Quantum Chemistry Lecture Notes
Here are some of my lecture notes on Quantum Chemistry. More resources will be updated later.
Lecture notes: Particle-in-a-ring
Lecture notes: Particle-on-a-Sphere
Lecture notes: Hartree Fock SCF Method of Atom
Handwritten Lecture Notes: Set - 1a (Introductory part-1)
Handwritten Lecture Notes: Set - 1b (Introductory part-2)
Handwritten Lecture Notes: Set - 2 (General Quantum Chemistry)
Handwritten Lecture Notes: Set - 3 (Advanced Quantum Chemistry)
Computational Chemistry Resources
Computational Chemistry Resources
I am sharing some of my teaching materials for the computational chemistry here. Click the underlined text for downloading
A simple book-type reference on computational chemistry for UG students. See here
A practical guide to computational chemistry using Gaussian software is here
Do you want to know how to install GAMESS in Windows machine? Click here to download my PowerPoint slides.
What about installation of GAMESS in Linux machine? (Ubuntu). Here are my PowerPoint slides you can download. Introductory Linux tutorial slides are also included.
Basis sets in computational chemistry explained. My PowerPoint slides are here for you to download.
Various capabilities of GAMESS. The theoretical and practical aspects of GAMESS is explained in this presentation. You can download it here
Practicing computational chemistry with GAMESS. Some laboratory examples are shared in this presentation. Click here to download
Different methods and scope of computational chemistry. Elementary ideas are presented in this slides. Download the slides here.
GAMESS code explained step by step in this powerpoint presentation. Download it here.
Mathematical aspects of computational chemistry from Hartree to Hartree-Fock to Post Hartree Fock Methods. Practical aspects of Z-matrix preparation for Gaussian Package and basis set analysis are also included in this presentation. Downloads are available here.
Gaussian Input files for a few small molecules. This file is useful for MSc practical purposes. Click here to download.
Computational Chemistry notes for MSc Chemistry classes. Click here to download.
Python code for GAMESS in Windows interface (Credit: Anna Tomberg)
Linux shell script file "gms" written by me for one step execution of GAMESS input program. Copy this file to home/bin folder and make the file executable. To run the GAMESS fire the command gms <input file> (without extension) in terminal before use. Click here for downloading.
Linux shell script file for building executable files (buildgamess17) for GAMESS. Click here to download. (Credit: Ernst Schumacher)
Lecture notes on conformational isomerism for the Undergraduate students can be found by clicking here. (Or click on the cyclohexane image)
Molecular Symmetry
Molecular Symmetry
Lecture notes on basic concepts of molecular symmetry taught in the undergraduate chemistry course can be downloaded here. (Or click on the water molecule image). Please do not hesitate to make comments on the notes.
Computer Aided Evaluation of Adsorption Experiment
Computer Aided Evaluation of Adsorption Experiment
This excel workbook is used for the computerized evaluation of Adsorption experiments and compares the experimental data with fitted data via linear least square fit. Please follow the information given in the sheet. Click the image in this panel to download the sheet
Computer Aided Evaluation of Kinetics Experiment
Computer Aided Evaluation of Kinetics Experiment
Evaluation of kinetics experiment ( both single and double kinetics) can be made easy with this workbook. This assumes you are estimating the rate constant for the hydrolysis of ethyl acetate
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