Chapter 3. Ab Initio Methods
Published Online: 25 APR 2002
DOI: 10.1002/0471220655.ch3
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) Ab Initio Methods, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch3
Publication History
- Published Online: 25 APR 2002
- Published Print: 21 FEB 2001
ISBN Information
Print ISBN: 9780471333685
Online ISBN: 9780471220657
- Summary
- Chapter
Keywords:
- Hartree-Fock;
- HF;
- Møller-Plesset perturbation theory;
- MP2;
- MP3;
- MP4;
- MP5;
- configuration interaction;
- CI;
- multi-configurational self-consistent field;
- MCSCF;
- coupled cluster;
- CC;
- quantum Monte Carlo;
- natural orbitals;
- GTO;
- Gaussian-type orbitals;
- Hartree-Fock limit;
- SCF;
- UHF;
- ROHF;
- RHF;
- correlation;
- CISD;
- LMP2;
- CIS;
- CISDT;
- CISDTQ;
- MRCI;
- TCSCF;
- GVB;
- CASSCF;
- CCSD;
- CCSDT;
- CCT;
- QCISD;
- SAC-CI;
- Brueckner doubles;
- QMC
Summary
Chapter 3 covers the fundamental approximations present in various ab initio quantum mechanical methods. The relative merits of these methods are also discussed.