Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{Pd}=+1.0e,
core: 0s^{2}1s^{2}1p^{6}2s^{2}2p^{6}
3s^{2}2d^{10}, valence: 3p^{6}3d^{8}4s^{1}

Matching radii: r_{match}(s)=1.40 bohr^{ } ; r_{match}(p)=0.50^{
} bohr ;
r_{match}(d)=0.60^{ } bohr^{ }

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Pd

Valent atomic oneelectron wavefunctions and pseudoorbitals for Pd

Core electron density for Pd

Screened potentials for Pd

Ionic potentials for Pd (pseudopotentials)

Input file fitting of pseudoorbitals with gaussians for Pd by pfitsa code

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic Pd with
fcc lattice structure at (cubic) lattice constant a_{0}= 7.352 bohr=
3.890 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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