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Numerical Methods In Chemistry
Linked via "basis set incompleteness errors"
where $\mathbf{F}$ is the Fock matrix , $\mathbf{C}$ contains the molecular orbital (MO) coefficients , $\mathbf{S}$ is the overlap matrix of the chosen basis set , and $\mathbf{\epsilon}$ holds the orbital energies.
The choice of basis set (e.g., STO-nG, Pople series , Correlation Consistent basis sets ) is critical. Numerical stability often degrades sharply when [basis set… -
Quantum Chemistry
Linked via "Basis set incompleteness error (BSIE)"
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The selection of the basis set significantly impacts both the computational cost and the accuracy of the results. Larger basis sets include more functions, better describing the electron density (core functions) and far from the nuclei (polarization functions). Basis set incompleteness error (BSIE) is a known limitation where the [ene…