5.3.6 Specialized Functionals

• •

  SRC1-R1: TDDFT short-range corrected functional [Eq. (1) in Ref.  116 Besley N. A., Peach M. J. G., Tozer D. J.
  Phys. Chem. Chem. Phys.
  (2009), 11, pp. 10350. Link , 1st row atoms]

• •

  SRC1-R2: TDDFT short-range corrected functional [Eq. (1) in Ref.  116 Besley N. A., Peach M. J. G., Tozer D. J.
  Phys. Chem. Chem. Phys.
  (2009), 11, pp. 10350. Link , 2nd row atoms]

• •

  SRC2-R1: TDDFT short-range corrected functional [Eq. (2) in Ref.  116 Besley N. A., Peach M. J. G., Tozer D. J.
  Phys. Chem. Chem. Phys.
  (2009), 11, pp. 10350. Link , 1st row atoms]

• •

  SRC2-R2: TDDFT short-range corrected functional [Eq. (2) in Ref.  116 Besley N. A., Peach M. J. G., Tozer D. J.
  Phys. Chem. Chem. Phys.
  (2009), 11, pp. 10350. Link , 2nd row atoms]

• •

  BR89: Becke-Roussel meta-GGA exchange functional modeled after the hydrogen atom ⁸⁴ Becke A. D., Roussel M. R.
  Phys. Rev. A
  (1989), 39, pp. 3761. Link

• •

  B94: meta-GGA correlation functional by Becke that uses the BR89 exchange functional to compute the Coulomb potential ⁹⁰ Becke A. D.
  Int. J. Quantum Chem. Symp.
  (1994), 28, pp. 625. Link

• •

  B94hyb: modified version of the B94 correlation functional for use with the BR89B94hyb exchange-correlation functional ⁹⁰ Becke A. D.
  Int. J. Quantum Chem. Symp.
  (1994), 28, pp. 625. Link

• •

  BR89B94h: 15.4% HF exchange + 84.6% BR89 meta-GGA exchange + BR89hyb meta-GGA correlation ⁹⁰ Becke A. D.
  Int. J. Quantum Chem. Symp.
  (1994), 28, pp. 625. Link

• •

  BRSC: Exchange component of the original B05 exchange-correlation functional ⁹⁴ Becke A. D.
  J. Chem. Phys.
  (2005), 122, pp. 064101. Link

• •

  MB05: Exchange component of the modified B05 (BM05) exchange-correlation functional ¹⁰⁵³ Proynov E., Liu F., Kong J.
  Chem. Phys. Lett.
  (2012), 525, pp. 150. Link

• •

  B05: A full exact-exchange Kohn-Sham scheme of Becke that uses the exact-exchange energy density (RI) and accounts for static correlation ⁹⁴ Becke A. D.
  J. Chem. Phys.
  (2005), 122, pp. 064101. Link ^{, 1056} Proynov E., Shao Y., Kong J.
  Chem. Phys. Lett.
  (2010), 493, pp. 381. Link ^{, 1055} Proynov E. et al.
  J. Chem. Phys.
  (2012), 136, pp. 034102. Link

• •

  BM05 (XC): Modified B05 hyper-GGA scheme that uses MB05 instead of BRSC as the exchange functional ¹⁰⁵³ Proynov E., Liu F., Kong J.
  Chem. Phys. Lett.
  (2012), 525, pp. 150. Link

• •

  PSTS: Hyper-GGA (100% HF exchange) exchange-correlation functional of Perdew, Staroverov, Tao, and Scuseria ⁹⁹⁸ Perdew J. P. et al.
  Phys. Rev. A
  (2008), 78, pp. 052513. Link

• •

  MCY2: Mori-Sánchez-Cohen-Yang adiabatic connection-based hyper-GGA exchange-correlation functional ⁸⁹⁷ Mori-Sánchez P., Cohen A. J., Yang W.
  J. Chem. Phys.
  (2006), 124, pp. 091102. Link ^{, 242} Cohen A. J., Mori-Sánchez P., Yang W.
  J. Chem. Phys.
  (2007), 127, pp. 034101. Link ^{, 793} Liu F. et al.
  J. Chem. Phys.
  (2012), 137, pp. 114104. Link

This example illustrate the use of the RI-B05 and RI-PSTS functionals. These are presently available only for single-point calculations, and convergence is greatly facilitated by obtaining converged SCF orbitals from, e.g., an LDA or HF calculation first. (LDA is used in the example below but HF can be substituted.) Use of the RI approximation (Section 6.6) requires specification of an auxiliary basis set.