MP2 Gradients Failing with Ghost Atoms

Click here for full thread

Forum Vet

3:51:37 PM PDT - Mon, Sep 29th 2014
Quote:MSalim Sep 29th 9:50 am I am unable to upload to the forum and the text will not fit in a single post, so here is a link to the input file: https://drive.google.com/file/d/0B4dBoJ6zAiLZbXpyRHhabmhSRkk/edit?usp=sharing It looks like a bug in the Peigs eigensolver. If you use Scalapack, the problem vanishes. http://nwchemgit.github.io/index.php/Compiling_NWChem#Adding_optional_environmental_variable...