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Computational Chemistry: Concepts, Theories and Applications
Rating: 4.5 out of 5(63 ratings)
364 students

Computational Chemistry: Concepts, Theories and Applications

Ab initio methods, Density Functional Theory methods
Created byKhurshid Ayub
Last updated 2/2026
English

What you'll learn

  • Understanding the undelying theories of various computational methods such as ab initio, density functioanl theory, semi-empirical and molecular mechanics
  • Understanding the difference between wave function and density based methods in computational chemistry and their pros and cons
  • Understanding the cost and accuracy of various methods and basis sets
  • Learn to apply effective and time saving approaches to solve chemical problem with high accuracy and minimum cost (time)
  • Gain knowledge of different resources/databases useful for theoretical chemist

Course content

15 sections54 lectures14h 7m total length
  • Introduction of the course, computational chemistry methods16:07

    it gives a very fundamental idea about the computational chemistry and what types of methods are present in computational chemistry

Requirements

  • Some knowledge of mathematics is needed as the course contains several equations

Description

Computational Chemistry involves application of numerical methods for solving the problems related to chemical systems. Mastering in computational chemistry involves not only hands on practice of Computational software, but also requires understanding the underlying theory, computational methods and approaches to solve chemical problems. In this course, students will learn the theoretical framework of computational chemistry methods necessary for understanding of methods. Practical understanding of the strengths, weaknesses, and ranges of applicability of different methods is also presented in this course. This knowledge will allow for the critical evaluation of the validity and accuracy of results and of the conclusions derived from the computational chemistry modelling of chemical problems. Finally, description of a few properties is also given which will give students an idea like how the properties are calculated through computational tools.

The following topics will be discussed in this course:

· Potential Energy Surface

· Minima and Saddle Points

· Thermodynamics and Normal Mode Analysis

· Schrodinger Wave Equation

· Molecular Hamiltonian and Born-Oppenheimer Approximation

· Hartree-Fock Method

· Post Hartree-Fock Methods

· Static and Dynamic Correlation

· Density Functional Theory

· Basis Functions and Basis Sets

· Excited States

· Restricted and Open Shell Systems

· Cost and Accuracy

· Strategies to Reduce Cost of Computational methods

· Molecular Mechanics

· Semi-Empirical Methods

· Properties Calculations


Who this course is for:

  • All those scientists who intend to learn/apply quantum mechanis or molecular mechanics based methods to their research