Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{Au}=+q_{Hf}=+1.0e,
core: 0s^{2}1s^{2}1p^{6}2s^{2}2p^{6}
3s^{2}2d^{10}3p^{6}4s^{2} 3d^{10}4p^{6}3f^{14}, valence:
5s^{1}4d^{9}

Matching radii: r_{match}(s)=1.30 bohr^{ } ; r_{match}(p)=1.60^{
} bohr ;
r_{match}(d)=0.70^{ } bohr;
r_{match}(f)=1.10^{ } bohr

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Au

Valent atomic oneelectron wavefunctions and pseudoorbitals for Au

Core electron density for Au

Screened potentials for Au

Ionic potentials for Au (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic Au with
fcc lattice structure at (cubic) lattice constant a_{0}=7.707 bohr=
4.078 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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