1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33
|
NWChem Version 6.8.1 Release Notes
NWChem is now available on Github at
https://github.com/nwchemgit/nwchem
New User Manual wiki pages at
https://github.com/nwchemgit/nwchem/wiki
NWChem 6.8.1 is released as open-source under the ECL 2.0 license.
NWChem 6.8.1 will be released with the latest Global Arrays Toolkit (v5.6.3).
The 6.8.1 release is a maintenance release containing fixes/enhancements for the NWChem 6.8 tree
NEW FUNCTIONALITY
N/A
BUG FIXES/ENHANCEMENTS
* multiple fixes for moldenfile property
https://github.com/nwchemgit/nwchem/issues/7
* fixed Langevin bug and add frequency calculations within qmd
https://github.com/nwchemgit/nwchem/issues/14
* introduced "huge" grid to address hessian problems with diffuse functions
* ifort 17 needed for compiling offloading code on KNC
https://github.com/nwchemgit/nwchem/issues/15
|