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This directory contains data from realistic atomic and molecular system.
Contents:
H: Hydrogen atom (spin unrestricted)
Li: Lithium atom (spin unrestricted)
BrOH: Bromuous acid, RHF/un-aug-cc-pVQZ calculation
with relativistic effects at DKH2 level of theory
BrOH+: Same as above, but cation at UHF level of theory
The files contain 13 columns of data in the format
rhoa rhob sigmaaa sigmaab sigmabb lapla laplb taua taub
for the spin up and spin down densities, the dot products of the gradients,
the Laplacians of the densities and the kinetic energy densities.
The first line contains the number of data rows.
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