Chapter 8. Self-Consistent Fields
Published Online: 2 OCT 2003
DOI: 10.1002/0471474908.ch8
Copyright © 2003 John Wiley & Sons, Inc.
Book Title
Computational Chemistry Using the PC, Third Edition
Additional Information
How to Cite
Rogers, D. W. (2003) Self-Consistent Fields, in Computational Chemistry Using the PC, Third Edition, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/0471474908.ch8
Publication History
- Published Online: 2 OCT 2003
- Published Print: 7 NOV 2003
ISBN Information
Print ISBN: 9780471428008
Online ISBN: 9780471474906
- Summary
- Chapter
Keywords:
- helium;
- self consistent field;
- SCF;
- ionization potential;
- semiempirical;
- STO-xG;
- basis set;
- Gaussian;
- PPP-SCF;
- Slater determinant;
- spinorbital
Summary
The last major stepping stone from quantum mechanical first principles to research level molecular orbital calculations is the self consistent field (SCF) method, particularly the Pariser, Parr, Pople (PPP) method. This chapter shows a highly empirical method of filling in elements of a full secular matrix and how to find the eigenvalues and eigenvectors of the problem by repeated diagonalization (iterations within iterations). The electrical field so produced does not change from one iteration to the next, i. e., it is self consistent. Examples are given of the calculation of ionization potentials for first row atoms and ethylene. In addition the STO-xG basis sets are examined in some detail.