5.3.6 Specialized Functionals

• •

  SRC1-R1: TDDFT short-range corrected functional [Eq. (1) in Ref.  109 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.  109 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.  109 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.  109 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 ⁸⁰ 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 ⁸⁶ 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 ⁸⁶ 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 ⁸⁶ Becke A. D.
  Int. J. Quantum Chem. Symp.
  (1994), 28, pp. 625. Link

• •

  BRSC: Exchange component of the original B05 exchange-correlation functional ⁷⁸ Becke A. D., Johnson E. R.
  J. Chem. Phys.
  (2005), 122, pp. 154104. Link

• •

  MB05: Exchange component of the modified B05 (BM05) exchange-correlation functional ¹⁰¹⁵ 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 ⁷⁸ Becke A. D., Johnson E. R.
  J. Chem. Phys.
  (2005), 122, pp. 154104. Link ^{, 1018} Proynov E., Shao Y., Kong J.
  Chem. Phys. Lett.
  (2010), 493, pp. 381. Link ^{, 1017} 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 ¹⁰¹⁵ 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 ⁹⁶⁰ 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 ⁸⁵⁹ Mori-Sánchez P., Cohen A. J., Yang W.
  J. Chem. Phys.
  (2006), 124, pp. 091102. Link ^{, 228} Cohen A. J., Mori-Sánchez P., Yang W.
  J. Chem. Phys.
  (2007), 127, pp. 034101. Link ^{, 759} 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.