Author Topic: After running RIDFT once, I resorted the atoms in $coord ...  (Read 5240 times)

turbomaster

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After running RIDFT once, I resorted the atoms in $coord ...
« on: December 17, 2006, 12:26:08 pm »
Q: After running RIDFT once, I resorted the atoms in $coord, ran DEFINE and tried RIDFT again. But the energy changed by many Hartrees and the results are clearly nonsense. What has gone wrong?

A: Some inconsistencies in the control file slip past DEFINE. In this example the order of the atoms in the data groups $atoms and $coord are different, so that the wrong basis