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Version 1.2.1 (2009-12)

Contents

  1. 1 Bug fixes

Bug fixes

  • Added in warning into focusFillBound if there is a large value detected in setting the boundary conditions during a focusing calculation
  • Added in a check and abort in Vpmg_qmEnergy if chopped values are detected. This occurs under certain conditions for NPBE calculations where focusing cuts into a low-dielectric regions.
  • Fixed a bug in Vpmg_MolIon that causes npbe based calculations to return very large energies.  This occurs under certain conditions for NPBE calculations where focusing cuts into a low-dielectric regions.


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