Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{Tc}=+1.0e,
core: 0s^{2}1s^{2}1p^{6}2s^{2}2p^{6}
3s^{2}2d^{10}, valence: 3p^{6}3d^{5}4s^{1}

Matching radii: r_{match}(s)=1.50 bohr^{ } ; r_{match}(p)=0.55^{
} bohr ;
r_{match}(d)=0.70^{ } bohr^{ }

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Tc

Valent atomic oneelectron wavefunctions and pseudoorbitals for Tc

Core electron density for Tc

Screened potentials for Tc

Ionic potentials for Tc (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic Tc with
hcp lattice structure at lattice constant a= 5.174bohr= 2.738 A, c/a =1.60446
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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