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 on a file "energyresults".
sample run (The symbol --> denotes user input.)
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Last
modfied: Thursday, 28-Jan-1999 09:43:25 EST
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