MP2 Gradients Failing with Ghost Atoms
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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...