Chapter 10. Using Existing Basis Sets
Published Online: 25 APR 2002
DOI: 10.1002/0471220655.ch10
Copyright © 2001 John Wiley & Sons, Inc.
Book Title
Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems
Additional Information
How to Cite
Young, D. C. (2002) Using Existing Basis Sets, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch10
Publication History
- Published Online: 25 APR 2002
- Published Print: 21 FEB 2001
ISBN Information
Print ISBN: 9780471333685
Online ISBN: 9780471220657
- Summary
- Chapter
Keywords:
- contraction;
- segmented basis;
- generally contracted basis;
- split valence;
- conventional;
- direct;
- in core;
- semi-direct;
- RAM;
- CPU;
- GTO;
- STO;
- pure;
- basis set;
- complete basis set;
- CBS;
- core potential;
- ECP;
- RECP;
- ANO;
- HF;
- DFT
Summary
Chapter ten discusses basis sets for ab initio and density functional theory calculations. Basis set notation is covered in detail. An overview of commonly used basis sets is given.