Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{Cl}=0.e,
core: 0s^{2}1s^{2}1p^{6}, valence: 2s^{2}2p^{5}

Matching radii: r_{match}(0)=0.744 bohr ; r_{match}(1)=0.78 bohr ; r_{match}(2)=0.84 bohr

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for Cl

Valent atomic oneelectron wavefunctions and pseudoorbitals for Cl

Core electron density for Cl

Screened potentials for Cl

Ionic potentials for Cl (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for KCl with
rock salt lattice structure at (cubic) lattice constant a_{0}=11.894
bohr= 6.294 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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