April 9, 2004; Accepted May 28, 2004 | A. Daniel Boese* and Jan M. L. Martin†
A new density functional theory (DFT) exchange-correlation functional, BMK (Boese-Martin for Kinetics), has been developed to improve the accuracy of reaction barrier heights while maintaining good performance for equilibrium properties. Unlike previous functionals, BMK incorporates kinetic energy density and a high exact exchange mixing coefficient, which helps correct excess exact exchange mixing for ground-state properties. This makes BMK a general-purpose functional applicable to both equilibrium and transition states.
The BMK functional was developed by refining a set of training data, including reaction barriers, geometries, and other properties. It was tested against various other DFT functionals, including hybrid and meta-GGA functionals, and showed superior performance for reaction barriers, with RMS errors around 2 kcal/mol. BMK also performed well for equilibrium properties, with errors comparable to other general-purpose functionals.
BMK outperformed other functionals in several key areas, including reaction barriers, geometries, and vibrational frequencies. It was particularly effective for transition metal complexes and hydrogen-bonded systems. The performance of BMK was validated against experimental data and showed good agreement with reference values.
The BMK functional is a hybrid meta-GGA functional that combines a high percentage of Hartree-Fock exchange with terms dependent on the kinetic energy density. This combination allows BMK to simulate variable exact exchange and correct for excessive Hartree-Fock exchange in certain systems. BMK is a reliable general-purpose functional that can be used for both equilibrium and transition state calculations.A new density functional theory (DFT) exchange-correlation functional, BMK (Boese-Martin for Kinetics), has been developed to improve the accuracy of reaction barrier heights while maintaining good performance for equilibrium properties. Unlike previous functionals, BMK incorporates kinetic energy density and a high exact exchange mixing coefficient, which helps correct excess exact exchange mixing for ground-state properties. This makes BMK a general-purpose functional applicable to both equilibrium and transition states.
The BMK functional was developed by refining a set of training data, including reaction barriers, geometries, and other properties. It was tested against various other DFT functionals, including hybrid and meta-GGA functionals, and showed superior performance for reaction barriers, with RMS errors around 2 kcal/mol. BMK also performed well for equilibrium properties, with errors comparable to other general-purpose functionals.
BMK outperformed other functionals in several key areas, including reaction barriers, geometries, and vibrational frequencies. It was particularly effective for transition metal complexes and hydrogen-bonded systems. The performance of BMK was validated against experimental data and showed good agreement with reference values.
The BMK functional is a hybrid meta-GGA functional that combines a high percentage of Hartree-Fock exchange with terms dependent on the kinetic energy density. This combination allows BMK to simulate variable exact exchange and correct for excessive Hartree-Fock exchange in certain systems. BMK is a reliable general-purpose functional that can be used for both equilibrium and transition state calculations.