DFT: Convergence issue CH4

Click here for full thread

Forum Vet

5:50:06 PM PDT - Mon, Jun 25th 2018
Marc Both of your output files are numerically incorrect. This seems to point to issues in your installation. Could you try to install NWChem 6.8 by following the instructions at https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem