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NWChem Known Bugs in version 5.0

It is recommended that users use the defaults in NWChem. They have been set to provide maximum efficiency for most users. If you feel you must change one of the defaults, be aware that you are responsible for ensuring that the results are correct.

Below is a list of the known bugs in NWChem 5.0. If you believe that you have found bugs that are not listed here, please send your bug report using the correct channel listed in the Reporting Problems with NWChem page.

  1. Bug in DFT Gradients.
  2. Bug in DFT xperdew91 exchange functional.


Bug in DFT Gradients

A typo in the code causes erroneous results in DFT gradients when CD fitting is used. The download source code has been updated with the fix.

Bug in DFT xperdew91 exchange functional

There is a parameter typo in the xperdew91 exchange functional. This has been fixed in the latest version.


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Updated: July, 19, 2005