From NWChem
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| 3:28:06 PM PDT - Tue, Jul 21st 2015 |
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Similar problems
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I am having a similar problem with Nwchem-6.5.revision26243-src.2014-09-10.tar.gz with OpenMPI 1.6.5 and the intel 13.0.2 compiler and intel mkl libraries.
SCF calculations are just fine, but DFT jobs have the Singularity in the Pulay Matrix error.
Did Frank find an answer?
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