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

Source code

sample output

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Last modfied: Tuesday, 19-Feb-2002 12:12:28 EST
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