frozencore
This program calculates the electronic energy and density for an atom using density
functional theory. For a specified atomic configuration, the optimal electronic
wavefuncitions are calculated numerically. This program allows you to vary the
electronic configuration and test the accuracy of the "frozencore" approximation
relative to a "relaxed core" calculation where all electrons are allowed to adjust
to the minimum energy shape. Output is numerical -- written to a file "(Atomic
symbol).energyresults". All energies are given in Rydberg units.
sample run
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Last
modfied: Tuesday, 19-Feb-2002 12:12:28 EST
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