Occupation numbers of alternative densities in terms of the eigenvalues of the charge density matrix.
Dissociation curves comparing results from SUHF+TPSS[ ] with standard methods. All SUHF+TPSS calculations use d = 31.68 and C(0, 0) = −0.22 while KSUHF+TPSS[u] uses d = 1.21 and C(0, 0) = 12.28.
Singlet-triplet splittings (in kcal/mol) for different approximations using the cc-pVTZ basis. The energies are given by E S − E T , ME is the mean error (theory − experiment), MAE the mean absolute error, and TMM denotes trimethylenemethane. The experimental data were taken from Refs. 53–56 .
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