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Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
Abstract Two recently published density functionals (A.D. Becke, J. Chem. Phys. 88 (1988) 1053 and C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785) are used to calculate the correlationExpand
Energy-adjustedab initio pseudopotentials for the second and third row transition elements
SummaryNonrelativistic and quasirelativisticab initio pseudopotentials substituting the M(Z−28)+-core orbitals of the second row transition elements and the M(Z−60)+-core orbitals of the third rowExpand
Energy‐adjusted ab initio pseudopotentials for the first row transition elements
Nonrelativistic and quasirelativistic ab‐initio pseudopotentials representing the Ne‐like X(Z−10)+ cores (X=Sc–Zn) of the first row transition metals and optimized (8s7p6d1f )/[6s5p3d1f ]‐GTO valenceExpand
Energy-adjusted pseudopotentials for the rare earth elements
Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for use in molecular calculations for fixed f-subconfigurations of theExpand
Ab initio energy-adjusted pseudopotentials for elements of groups 13-17
Quasi-relativistic energy-adjusted ab initio pseudopotentials for the elements of groups 13–17 up to atomic number 53 (I) are presented together with corresponding energy-optimized valence basisExpand
Relativistic and correlation effects for element 105 (hahnium, Ha): a comparative study of M and MO (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials
Nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials are presented for element 105 (hahnium, Ha) together with corresponding energy-optimized valence basis sets. TheExpand
A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds
Abstract A polarization potential is incorporated into semi-empirical and Hartree-Fock adjusted pseudopotentials. For molecules, the pseudopotentials become geometry-dependent. The omission of thisExpand
Homonuclear diatomic lanthanoid compounds: a Pseudopotential configuration interaction and correlation energy density functional study
Abstract Quasi-relativistic energy-adjusted ab initio Pseudopotentials modelling lanthanoid elements with fixed integral 4f occupation numbers have been used for the investigation of the propertiesExpand
Energy‐adjusted ab initio pseudopotentials for the rare earth elements
Nonrelativistic and quasirelativistic energy‐adjusted ab initio pseudopotentials substituting the 1s–3d core orbitals with corresponding spin–orbit operators for the rare earth elements Ce through YbExpand
A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds
SummaryImproved energy-adjusted quasirelativistic pseudopotentials for lanthanoid atoms with fixed valency are presented and tested in molecular calculations for CeO, CeF, EuO, GdO, YbO, and YbF. TheExpand