Files
lammps/examples/PACKAGES/eff/fixed-core
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..
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2021-06-29 11:23:47 -04:00
2021-06-29 11:23:47 -04:00

Examples of using the fixed-core option in pEFF.
This fixes the two s electrons in an atom to be nuclei-centered
and with fixed radii

Structure files provided by Hai Xiao (Caltech)