The generalization from empirically determined screened pseudopotentials to self-
consistently screened ab initio pseudopotentials had led to widespread use of the method in …

The concept of valence and core electrons is familiar to every chemist and underlying, for
example, the ordering of the elements in the periodic table. For many qualitative …

Nonrelativistic and quasirelativistic ab initio pseudopotentials substituting the M (Z− 28)+-
core orbitals of the second row transition elements and the M (Z− 60)+-core orbitals of the …

Nonrelativistic and quasirelativistic ab initio pseudopotentials representing the Ne-like X (Z-
IO)+ cores (X= Sc-Zn) of the first row transition metals and optimized (8s7p6d if)![6s5p3d If] …

Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7 s 6 p
5 d)/[5 s 4 p 3 d]-GTO valence basis sets for use in molecular calculations for fixed f …

Nonrelativistic and quasirelativistic energy‐adjusted ab initio pseudopotentials substituting
the 1 s–3 d core orbitals with corresponding spin–orbit operators for the rare earth elements …

The characteristic features of model potentials, effective potentials and pseudopotentials are
carefully investigated. Then we justify our choice to work only with hermitian pseudopotential …

A refined version of the ''shape consistent''effective potential procedure of Christiansen, Lee,
and Pitzer was used to compute averaged relativistic effective potentials (AREP) and spin …

The theory of atom-molecule collisions is one of the basic fields in chemi cal physics. Its
most challenging part-the dynamics of chemical reactions-is as yet unresolved, but is …

Nonrelativistic and one-component relativistic energy-adjusted ab initio pseudopotentials for
the noble gases neon through xenon are presented together with corresponding optimized …