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nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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Bug fix in x2c #913

Closed dmejiar closed 10 months ago

dmejiar commented 10 months ago

Dimensions of S, T, and V seem to be wrong. @jautschbach can you confirm this is ok?

jautschbach commented 10 months ago

Bugfix looks OK to me. The original x2c code in svn branch 'noncoll' used correct dimensions. Please note that the original code was mainly tested with uncontracted basis sets (for the AO basis).