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4 Self-Consistent Field Ground State Methods

• 4.1 Introduction
• 4.2 Hartree–Fock Calculations
• 4.3 Density Functional Theory
• 4.4 SCF Initial Guess
• 4.5 Converging SCF Calculations
• 4.6 Large Molecules and Linear Scaling Methods
• 4.7 Dual-Basis Self-Consistent Field Calculations
• 4.8 Hartree-Fock and Density-Functional Perturbative Corrections
• 4.9 Constrained Density Functional Theory (CDFT)
• 4.10 Configuration Interaction with Constrained Density Functional Theory (CDFT-CI)
• 4.11 Unconventional SCF Calculations
• 4.12 SCF Metadynamics
• 4.13 Ground State Method Summary