multiplicity problem in open-shell dft

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1:25:05 PM PST - Mon, Dec 1st 2014
Neo The molecule you defined in your input file has an odd number of electrons, therefore it cannot be a singlet (default value in NWChem). You can either define it as a doublet (`mult 2`), quartet (`mult 4`), etc ... http://nwchemgit.github.io/index.php/Release65:Density_Functional_Theory_for_Molecules#ODFT_...