NWChem 6.6: bug in geometry optimization

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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://www.nwchem-sw.org/download.php?f=Driver_smalleig.patch.gz

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Constraining torsional angle deactivated by CVR_scaling
Dear All

I am trying to optimize a certain structure which requires me to use CVR_scaling and constrain some torsional angles, when I run the job it runs without error but it turns out that the torsional angles are not constrained at the desired angle. I suspect that the cvr_scaling deactivates the constrains. can anyone please help.

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Dear Edorapra
  When will the new editon of NWCHEM, i.e.,  NWCHEM6.7, be released?
Edited On 5:38:31 AM PDT - Tue, Oct 31st 2017 by Xiongyan21

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Dear Edorapra
  When will the new editon of NWCHEM, i.e.,  NWCHEM6.7, be released?
Edited On 5:38:48 AM PDT - Tue, Oct 31st 2017 by Xiongyan21

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Dear Edorapra
  When will the new editon of NWCHEM, i.e.,  NWCHEM6.7, be released?
Edited On 7:01:03 AM PDT - Tue, Oct 31st 2017 by Xiongyan21

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We plan to start the last stage of the release process for NWChem 6.8 in November

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Edited On 2:19:03 AM PST - Sun, Dec 10th 2017 by Eddie007


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