Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

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

Matching radii:r_{match}(s)=1.47 bohr ; r_{match}(p)=0.47 bohr ;
r_{match}(d)=0.33 bohr

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for
Cr

Valent atomic oneelectron wavefunctions and pseudoorbitals for
Cr

Core electron density for
Cr

Screened potentials for
Cr

Ionic potentials for Cr
(pseudopotentials)

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

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic
Cr with bcc lattice structure at (cubic) lattice constant a_{0}=7.342
bohr= 3.885 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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