Born-Oppenheimer approximation

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Born-Oppenheimer approximation
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Born-Oppenheimer approximation (continued)
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Born-Oppenheimer approximation (continued)

• BO-approximation
• a particular form of the wavefunction
• neglect the nuclear derivatives of the
  electronic wavefunction
• neglect the kinetic energy of the nuclei

• QC method
• make a guess for the initial structure
• determine the electronic wavefunction
• add the nucleur repulsion
• minimize the total energy
• add nucleur kinetic energy