A new meta-GGA exchange functional based on an improved constraint-based GGA

We report the performance of a non-empirical meta-GGA that comes from converting our simple VT{8,4} GGA. That GGA satisfies the large dimensionless reduced gradient limit, obeys the Lieb–Oxford bound, and reduces to the exact second-order gradient expansion approximation in the slowly varying limit. Validation studies of meta-VT{8,4} for several properties using well-known test sets shows a modest improvement with respect to revTPSS. Compared with the heavily parameterized M06-L, the heats of formation of meta-VT{8,4} are substantially better but reaction barrier heights are considerably worse. This suggests the opportunity for additional constraints and the need for better correlation functionals.

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