(Solved) Energy increases with task dft optimize

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Forum Vet

11:50:08 AM PST - Tue, Feb 16th 2016
please take cs00 out
The Casida-Salahub '00 asymptotic correction is intended for use in conjunction with TDDFT. Please perform energy/gradient calculations without it http://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#LB94_...