NWChem 6.6: bug in geometry optimization

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Forum Vet

2:50:19 PM PST - Thu, Jan 28th 2016
We have recently discovered a bug in the geometry optimization that was introduced in the 6.6 development cycle. The bug could manifest itself by dramatically increasing the number of geometry optimization steps required to optimize a structure. The patch is available at http://nwchemgit.github.io/download.php?f=Driver_smalleig.patch.gz