Title: Shape and Energy Consistent Pseudopotentials for Correlated Electron systems,
Abstract: A method is developed for generating pseudopotentials for use in
correlated-electron calculations. The paradigms of shape and energy consistency
are combined and defined in terms of correlated-electron wave-functions. The
resulting energy consistent correlated electron pseudopotentials (eCEPPs) are
constructed for H, Li--F, Sc--Fe, and Cu. Their accuracy is quantified by
comparing the relaxed molecular geometries and dissociation energies they
provide with all electron results, with all quantities evaluated using coupled
cluster singles doubles and triples calculations. Errors inherent in the
pseudopotentials are also compared with those arising from a number of
approximations commonly used with pseudopotentials. The eCEPPs provide a
significant improvement in optimised geometries and dissociation energies for
small molecules, with errors for the latter being an order-of-magnitude smaller
than for Hartree-Fock-based pseudopotentials available in the literature.
Gaussian basis sets are optimised for use with these pseudopotentials.