CHAPTER 3

Calculating Energies at a Correlated Level

• Introduction
• Møller-Plesset calculations for closed-shell systems
• Møller-Plesset calculations for open-shell systems
• UHF methods
• ROHF methods
• Direct MP2 calculations
• Spin-projected MP2 calculations
• CISD, CEPA, CCD, QCISD and QCISD(T) calculations
• Triple excitations
• Convergence of CI methods
• Brueckner coupled cluster calculations
• Inactive core and virtual orbitals

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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).