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Course Detail

Course Name Computational Chemistry and Molecular Modelling
Course Code 19CHY243
Program B. Tech. in Computer and Communication Engineering
Year Taught 2019


Unit 1

Introduction: Stability, symmetry, homogeneity and quantization as the requirements of natural changes – Born – Haber cycle – Energetic – kinetics – Principles of spectra.

Computational techniques: Introduction to molecular descriptors, computational chemistry problems involving iterative methods, matrix algebra, Curve fitting.

Molecular mechanics: Basic theory – Harmonic oscillator – Parameterization – Energy equations – Principle of coupling – Matrix formalism for two masses – Hessian matrix – enthalpy of formation – enthalpy of reactions.

Introduction to Quantum mechanics – Schrodinger equation – Position and momentum MO formation – Operators and the Hamiltonian operator – The quantum oscillator Oscillator Eigen value problems – Quantum numbers – labeling of atomic electrons.

Unit 2

Molecular Symmetry: Elements of symmetry – Point groups – Determination of point groups of molecules.

Huckel’s MO theory: Approximate and exact solution of Schrodinger equation – Expectation value of energy – Huckel’s theory and the LCAO approximation – Homogeneous simultaneous equations – Secular matrix – Jacobi method – Eigen vectors: Matrix as operator – Huckel’s coefficient matrix – Wheeland’s method – Hoffmann’s EHT method – Chemical applications such as bond length, bond energy, charge density, dipole moment, Resonance energy.

Unit 3

Self consistent fields: Elements of secular matrix – Variational calculations – Semi empirical methods – PPP self consistent field calculation – Slater determinants – Hartree equation – Fock equation – Roothaan – Hall equation – Semi empirical models and approximations.

Ab-initio calculations: Gaussian implementations – Gamess – Thermodynamic functions – Koopman’s theorem – Isodesmic reactions, DFT for larger molecules – Computer aided assignments/mini projects with softwares – Introduction to HPC in Chemical calculations.

Molecular modelling software engineering – Modeling of molecules and processes Signals and signal processing in Chemistry – QSAR studies and generation of molecular descriptors – Applications of chemical data mining – Familiarization with open source softwares useful for molecular modeling – Introduction to molecular simulation – M.D. simulation.


  • K. I. Ramachandran, G Deepa and K Namboori, “Computational Chemistry and Molecular Modeling – Principles and Applications”, Springer-Verlag, Berlin, Heidelberg, 2008, ISBN-13 978-3-540-77302-3.
  • Donald W Rogers, “Computational Chemistry Using PC”, Wiley, (2003).
  • Alan Hinchliffe, “Chemical Modeling from atoms to liquids”, Wiley, (2005).


  • James B Forseman and Aeleen Frisch-Gaussian, “Exploring Chemistry with Electronic Structure Method”, Inc., Pittsburgh, PA, 2nd edition, (2006).
  • A C Philips, “Introduction to Quantum mechanics”, Wiley, (2003).
  • Wolfram Koch, Max C. Holthausen, “A Chemist’s guide to Density Functional Theory”, Wiley, VCH, 2nd edition, (2001).

Evaluation Pattern

Assessment Internal External
Periodical 1 (P1) 15
Periodical 2 (P2) 15
*Continuous Assessment (CA) 20
End Semester 50
*CA – Can be Quizzes, Assignment, Projects, and Reports.


Course Outcomes

  • CO1: Get to understand the structure of molecules using symmetry.
  • CO2: Understanding Quantum mechanical approach to calculate the energy of a system.
  • CO3: Applying mathematical knowledge and quantum mechanical approach in finding out the characteristics- reactivity, stability, etc., of the molecule.
  • CO4: To get a brief idea about molecular mechanics based chemical calculations.
  • CO5: To get an idea about general methodology of molecular modeling.

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