Geometry optimization

[Krishnamoorthy Arumugam]

A new release of NWChem 6.8 is out. When will it be available on Ubuntu?

Please have a look at the NWChem web page, they included some patches that fixes geometry optimization issue. Here is the link for the web page.

http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1944/NWChem_6.6%3A_bug_in_geometry_opti....html

http://192.101.105.206/index.php/Special:AWCforum/st/id1950/Bug_in_Raman_code.html

I do know about the second bug, but I am getting troubles with the first one, I was unable to do any geometry optimization, for instance, water molecule. Even after 900 cycles, still no use.

Thanks.
KRISH

[Michael Banck (mbanck)]

NWChem 7.0.0 is available in Ubuntu 20.04 LTS, does that fix your issues?