nwchem changing geometry

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8:48:17 AM PDT - Sat, May 2nd 2015
Quote:Vladimir May 1st 8:57 am Hi, Rick I think you should add noautosym keyword, like that: geometry noautoz noautosym nocenter besides, it is recommended in the documentation http://nwchemgit.github.io/index.php?title=Release65:Nudged_Elastic_Band_%28NEB%29_and_Zero_... Best regards, Vladimir. Seems like that worked. Should have seen that in the neb docs. Thanks very much, Vladimir. Rick