Retrieving "Molecular Orbital Coefficients" from the archives

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1. Numerical Methods In Chemistry

   Linked via "molecular orbital (MO) coefficients"

   The fundamental starting point for many electronic structure methods is the Hartree-Fock approximation , which treats electron-electron repulsion mean-field style. The HF method ultimately reduces to solving the matrix form of the Roothaan-Hall equations :
   $$ \mathbf{F} \mathbf{C} \mathbf{S} = \mathbf{S} \mathbf{C} \mathbf{\epsilon} $$
   where $\mathbf{F}$ is the Fock matrix , $\mathbf{C}$ contains the [molecular orbital (MO) coefficients](/entries/molecular-orb…