Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{Hg}=+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^{10}

Matching radii: r_{match}(s)=1.25 bohr^{ } ; r_{match}(p)=1.60^{
} bohr ;
r_{match}(d)=0.60^{ } 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 Hg

Valent atomic oneelectron wavefunctions and pseudoorbitals for Hg

Core electron density for Hg

Screened potentials for Hg

Ionic potentials for Hg (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic Hg with
fcc lattice structure at (cubic) lattice constant a_{0}=7.900 bohr=
4.180 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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