Author pages are created from data sourced from our academic publisher partnerships and public sources.
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 row… Expand
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 valence… Expand
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 basis… Expand
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 the… Expand
Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post-d main group elements: Application to PbH and PbO
Relativistic pseudopotentials (PPs) of the energy-consistent variety have been generated for the post-d group 13–15 elements, by adjustment to multiconfiguration Dirac–Hartree–Fock data based on the… Expand
Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd.
- K. Peterson, D. Figgen, M. Dolg, H. Stoll
- Chemistry, Medicine
- The Journal of chemical physics
- 22 March 2007
Scalar-relativistic pseudopotentials and corresponding spin-orbit potentials of the energy-consistent variety have been adjusted for the simulation of the [Ar]3d(10) cores of the 4d transition metal… Expand
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
Gaussian (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital valence basis sets have been derived for relativistic energy-consistent small-core lanthanide pseudopotentials of the Stuttgart–Bonn… Expand
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. The… Expand
Relativistic pseudopotentials: their development and scope of applications.
Pseudopotential study of lanthanum and lutetium dimers
Abstract. Relativistic energy-consistent small-core lanthanide pseudopotentials of the Stuttgart–Bonn variety and extended valence basis sets have been used for the investigation of the dimers La2… Expand