About the Book


This book will teach you how to use electronic structure calculations to investigate chemical problems. It uses the Gaussian software package as its tool for exploring molecular systems and chemical reactions. It also discusses preparing input files and visualizing results using the GaussView and WebMO graphical user interfaces.

Exploring Chemistry will be helpful to most Gaussian users, from beginners just starting to use calculations to experienced users who want to become familiar with advanced modeling techniques and capabilities.

The book’s ten chapters cover a wide range of topics:

  • Using calculations within a chemistry research project; overview of model chemistries.
  • Basic calculation types and results: energies, geometry optimizations, frequencies; predicting fundamental molecular properties; ONIOM calculations; wavefunction stability.
  • Studying potential energy surfaces; transition structure optimizations; handling challenging optimization cases.
  • IR and Raman spectra; thermochemistry; NMR; conformational searching/averaging; anharmonic frequency analysis.
  • Modeling compounds/reactions in solution; free energies in solution (the SMD model); handling explicit solvent molecules.
  • Interpreting volumetric data; IRC calculations; PES scans.
  • NMR shielding tensors and spin-spin coupling constants; VCD, ROA & ORD spectra; hyperfine coupling constants.
  • Excited states (TD-DFT) and UV/Visible spectra; modeling fluorescence and emission; Franck-Condon analysis; state-specific solvation; CASSCF.
  • ONIOM input for large biomolecules; relativistic effects; weakly bound complexes; counterpoise corrections; electronic spin organization; antiferromagnetic coupling.
  • Background discussions of the major theoretical methods.

The book includes a cornucopia of examples and exercises—all with detailed solutions and explanations—drawn from the literature and encompassing a wide range of chemical problems and research areas.

Reference for book:
Foresman, J.B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods, 3rd ed.; Gaussian, Inc.: Wallingford, CT, 2015.


Last updated: 21 December 2016