Convergence Failure-B3LYP-D3 single point calculations for Transition Metal Complexes

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Forum Vet

9:07:11 AM PDT - Tue, Jul 9th 2013
Increase number of SCFR iterations
Manu, You simply need to increase the number of SCF iterations from the default 30. 120 would be a good number. Here is how the dft input block should look like. dft iterations 120 xc B3LYP disp vdw 3 end More details at http://nwchemgit.github.io/index.php/Release62:Density_Functional_Theory_for_Molecules#ITERA...