Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

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

Matching radii: ^{rmatch(s)=1.05 bohr ; rmatch(p)=1.05 bohr ;
rmatch(d)=0.10 bohr }

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for As

Valent atomic oneelectron wavefunctions and pseudoorbitals for As

Core electron density for As

Screened potentials for As

Ionic potentials for As (pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic As with
R3m lattice structure at lattice constants a= 7.909 bohr= 4.132 Å, alpha=54.12^{o}
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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