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The Tao-Mo (TM) and revised TM (revTM) meta-generalized-gradient approximation (meta-GGA) functionals, when combined with Grimme's D3 dispersion correction, show improved performance for non-covalent interactions, especially with the optimized power (OP) damping function.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Meta-generalized-gradient approximation (meta-GGA) functionals offer robust performance for quantum chemistry and solid-state properties.
  • While effective for density overlap, meta-GGAs require long-range dispersion corrections for accurate non-covalent interaction calculations.
  • Existing meta-GGAs are developed through fitting to test sets and satisfying exact constraints.

Purpose of the Study:

  • To benchmark the performance of Tao-Mo (TM) and revised TM (revTM) meta-GGA functionals with Grimme's D3 dispersion correction.
  • To evaluate the impact of different damping functions (zero, Becke-Johnson, optimized power) on the accuracy of non-covalent interaction calculations.
  • To assess the suitability of these dispersion-corrected functionals for hydrogen-bonded systems and other non-covalent interactions.

Main Methods:

  • Utilized Tao-Mo (TM) and revised TM (revTM) meta-GGA functionals.
  • Incorporated Grimme's D3 dispersion correction with zero, Becke-Johnson (BJ), and optimized power (OP) damping functions.
  • Performed benchmark calculations on various non-covalent interactions, including hydrogen-bonded systems.

Main Results:

  • The performance of the TM and revTM functionals with D3 correction improved progressively with zero, BJ, and OP damping functions.
  • The revTM + D3(OP) functional demonstrated superior accuracy compared to other established dispersion-corrected functionals.
  • The optimized power (OP) damping function significantly enhanced the description of non-covalent interactions.

Conclusions:

  • The revTM + D3(OP) functional represents a significant advancement in accurately describing non-covalent interactions.
  • The optimized power damping function is crucial for improving the performance of meta-GGA functionals in this regard.
  • These findings suggest promising future applicability of these advanced functionals in computational chemistry and materials science.