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4 Self-Consistent-Field Ground-State Methods

• 4.1 Overview
• 4.2 Theoretical Background
• 4.3 Basic SCF Job Control
• 4.4 Density Functional Theory
• 4.5 SCF Initial Guess
• 4.6 Converging SCF Calculations
• 4.7 Large Molecules and Linear Scaling Methods
• 4.8 Dual-Basis Self-Consistent Field Calculations
• 4.9 Hartree-Fock and Density-Functional Perturbative Corrections
• 4.10 Methods Based on “Constrained” DFT
• 4.11 Unconventional SCF Calculations
• 4.12 Ground State Method Summary