CHAPTER 2

Calculating Energies at the SCF Level

• Introduction
• Closed-shell SCF (RHF)
• Multiplicity and charge
• Unrestricted SCF calculations (UHF)
• High-spin open-shell calculations (ROHF)
• Generalised open-shell calculations (GRHF)
• Open-shell singlets
• Symmetry equivalenced SCF
• Control of the SCF convergence
• Convergence
• Maximum iterations
• DIIS extrapolation
• Alternative extrapolation method
• Level shifting methods
• Direct SCF methods
• PRINT and PUNCH controls
• Other SCF controls
• Supermatrix formats for integrals
• Canonicalisation in ROHF
• Linear dependence in basis sets
• Accuracy of the integral evaluation
• Initial eigenvector guesses
• SWAP and LOCK
• The default guess mechanism
• Other guess mechanisms
• Restarting an incompletely converged SCF

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This document was generated using the LaTeX2HTML translator Version 98.1 release (February 19th, 1998)
Copyright © 1993, 1994, 1995, 1996, 1997, Nikos Drakos, Computer Based Learning Unit, University of Leeds.
The translation and formatting was by Rika Kobayashi (7th May 1998).