
 

This section contains free ebooks and guides on Computational Chemistry, some of the resources in this section can be viewed online and some of them can be downloaded.




Lecture Notes in Computational ChemistryJurg HutterPDF  152 Pages  EnglishThis lecture note
explains the following topics related to Computational Chemistry: Basic Quantum
Mechanics, Basic Mathematical Review, Molecular Hamiltonian, TwoElectron
Systems and Spin, Hartree–Fock Approximation, Molecular Orbital Theory,
Correlation Energy, Coupled Cluster Approaches, Moller–Plesset Perturbation
Theory, Density Functional Theory, Molecular Properties and NMR Chemical
Shielding.
 Computational Chemistry by University of IcelandHannes JonssonOnline  NA Pages  EnglishThis note covers the
following topics: Approximate methods: Variational and perturbation methods,
Systems with many electrons, Spin, Angular momentum and addition of angular
momenta, Rate theory and calculations of rate constants, transition state
theory, classical trajectories and quantum mechanical tunneling.
 Computational Chemistry LabThe School of Chemistry, Faculty of Exact Sciences, Tel Aviv
University, IsraelOnline  NA Pages  EnglishThis note describes the following topics: Theoretical
background of computational chemistry, How to do a computational research
project (lab), Potential Energy Surface, Molecular Schrodinger equation, Dirac’s
sea of electrons, BornOppenheimer Approximation, Variational Principle,
HartreeFock SelfConsistent Field (SCF) Method.
 Computational Chemistry Comparison and Benchmark DatabaseU.S. Secretary of Commerce on
behalf of the United States of AmericaOnline  NA Pages  EnglishThis note covers the following topics:
Experimental data, Calculated data, Data comparisons, Cost comparisons, Input
and output files, Geometries, Vibrations, Reaction data, Entropy data,
Bibliographic data, Ion data, Bad calculations, Index of properties and Hbond
dimers.
 Molecular Vibrations (PDF 22p)C.
David SherrillPDF  22 Pages  EnglishThis note covers the following topics: Small Vibrations in Classical Mechanics, Newton’s Equations of
Motion, Normal Modes of Vibration, Normal Coordinates, Polyatomic Molecules and
Scaling ZPVE’s.
 Introduction to Molecular Mechanics (PDF 43p)C.
David SherrillPDF  43 Pages  EnglishThis note covers the following topics: Stretching Interactions,
The ForceField, Stretch Energy, Bend Energy, Torsional Energy, van der Waals
Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge
Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of
Formation.
  Introduction to Electron Correlation (PDF 37p)  Fundamentals of Molecular Integrals Evaluation (PDF 37p) 








