An analysis of SCF and geometry convergence for diatomic molecules

Cory Pye 1
  • 1 Department of Chemistry, Saint Mary’s University, Halifax, NS, Canada, B3H 3C3

Abstract

A geometry and SCF convergence study of Hartree-Fock calculations using the 6-31G* basis set is carried out on the set of all possible diatomic molecules formed from atoms with Z≤36. The utility of Hartree-Fock calculations using the smaller STO-3G basis set to improve the convergence behavior is demonstrated.

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