nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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fix uninitialized variable issue in TCE CCSD energy #941

Closed jeffhammond closed 5 months ago

jeffhammond commented 5 months ago

when i cleaned this code up, i forgot to initialize e_c at the top of the procedure, which leads to NaNs appeared in some cases.

nwchemgit commented 5 months ago

@jeffhammond thanks for the contribution