MCAO generates Dunning-style Cu Gaussian basis sets that control solid-state linear dependence while preserving molecular accuracy and enabling CBS RPA benchmarks for bulk Cu and CO adsorption.
Harl , author L
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Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization
MCAO generates Dunning-style Cu Gaussian basis sets that control solid-state linear dependence while preserving molecular accuracy and enabling CBS RPA benchmarks for bulk Cu and CO adsorption.