CamCASP/Bugs/3

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Revision as of 20:17, 30 October 2008 by import>Am592
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  • Differences in results with and without rotation of integrals

I have noticed that OVERLAP integrals (water dimer vtz/vtz) calculated by rotation of integrals (REDO-DF-ON-ROTATION false) differ by about 1% or less from integrals calculated by repeating the density-fitting.

The differences in the total overlap seem to vanish if the molecules are not translated. So does that mean that the integrals calculated in CamCASP are not translationally invariant?

The distributed overlap integrals differ in all cases by 1% or less. --alston 19:17, 30 October 2008 (GMT)

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