A error about:tddft diagon: A-B is not positive-definite; try TDA

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Forum Vet

10:15:33 AM PDT - Fri, Jun 8th 2012
add CIS keyword to tddft field
Hugh, you need to add the CIS keyword in the TDDFT field as explained at http://nwchemgit.github.io/index.php/Release61:Excited-State_Calculations#CIS_and_RPA_--_the... Cheers, Edo