Performance of gradient-corrected and hybrid density functional theory: role of the underlying local density approximation and the gradient correction
We have analyzed the performance of several widely used density functional theory procedures, namely B-P86, B-PW91, B-LYP, B3-P86, B3-PW91, and B3-LYP, for the E3 set of thermochemical properties. Each of these procedures employs a local density approximation (LDA) functional and a gradient correction for the correlation energy. We find that the VWN3 LDA functional in B-P86, B-PW91, B3-P86, and B3-PW91 leads to extremely large deviations from benchmark values for heats of formation (as large as...[Show more]
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|Source:||Journal of Chemical Theory and Computation (JCTC)|
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