Calibration of New Model Core Potentials for Main Group Elements

摘要

Three newly developed families of model core potentials (MCPs) for the main group elements were calibrated in extensive calculations. In the calibration, 90 closed-shell molecules of the main group elements from Li to Rn, with noble gases being excluded, were optimized using the MCPs at different levels of correlation. The optimized structural parameters were compared with the experimental values and the errors were evaluated. The distributions of the errors were studied, and diagnostic conclusions on the efficacies of the MCPs were obtained.