Computational Quantum Chemistry

ebook Molecular Structure and Properties In Silico · Specialist Periodical Reports

By Joseph J W McDouall

cover image of Computational Quantum Chemistry

Sign up to save your library

With an OverDrive account, you can save your favorite libraries for at-a-glance information about availability. Find out more about OverDrive accounts.

   Not today

Find this title in Libby, the library reading app by OverDrive.

Download Libby on the App Store Download Libby on Google Play

Search for a digital library with this title

Title found at these libraries:

Library Name Distance
Loading...

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.

Computational Quantum Chemistry