2emet and initial wf from DFT

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Gets Around

7:44:09 PM PDT - Mon, Sep 19th 2016
Hi Baris. Most likely you are using unrestricted wave function as it spin contaminant. As described in docs http://nwchemgit.github.io/index.php/Release66:TCE#2EMET_--_alternative_storage_of_two-elect... there are three algorithms permitted for UHF, you can try any of them. Or write your input file if you have already tried to do this. Best, Vladimir.