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Smoothing the truncation boundary in Coulomb potentials can drastically enhance convergence in Hartree鈥揊ock calculations without sacrificing computational efficiency.
Mastering periodic quantum chemistry is now more accessible, with practical strategies to tackle complex Coulomb interactions and optimize computational costs.
MCAO reveals a way to optimize Gaussian basis sets for copper solids, overcoming linear dependence issues while maintaining accuracy in correlated-wavefunction benchmarks.
