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Physical Chemistry: Quanta, Matter, and Change

Physical Chemistry: Quanta, Matter, and Change (Second Edition)

Peter Atkins, Julio de Paula, and Ronald Friedman
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date: 14 July 2024

TOPIC 27 p. 238Self-consistent fieldslocked

TOPIC 27 p. 238Self-consistent fieldslocked

  • Peter Atkins, Peter AtkinsLincoln College
  • Julio de PaulaJulio de PaulaChemistry Lewis & Clark College
  •  and Ronald FriedmanRonald FriedmanIndiana University-Purdue University Fort Wayne

Abstract

Contents

The central challenge 238

Brief illustration 27.1: The hamiltonian 239

The Hartree–Fock formalism 239

Brief illustration 27.2: A many-electron wavefunction 240

Brief illustration 27.3: The Hartree–Fock equations 241

The Roothaan equations 242

Example 27.1: Setting up the Roothaan equations 242

Example...

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