CCL: Functionals usage which are not implemented originally in ORCA

 Sent to CCL by: Susi Lehtola [susi.lehtola:_:alumni.helsinki.fi]
 On 12/23/21 09:10, Nikunj Kumar nkk749]-[gmail.com wrote:
 >
 > Sent to CCL by: "Nikunj  Kumar" [nkk749!=!gmail.com]
 > Hello everyone,
 > I want to carry out the calculations using the Minnesota functionals MN15,
 > MN15-L and M11 using ORCA. As there are no standard keywords for such
 > functionals, can I implement these functionals in my calculations somehow?
 The Minnesota functionals are available in libxc, also including the
 newest 2017, 2018, 2019 and 2020 functionals revM06-L, revM06, revM11,
 and M06-SX, respectively.
 Like 30+ other programs, ORCA has a libxc interface. You should be able
 to access MN15 as
 %method
 method dft
 exchange hyb_mgga_x_mn15
 correlation mgga_c_mn15
 end
 For MN15-L, use
 %method
 method dft
 exchange mgga_x_mn15_l
 correlation mgga_c_mn15_l
 end
 for M11
 %method
 method dft
 exchange hyb_mgga_x_m11
 correlation mgga_c_m11
 end
 and for revM11
 %method
 method dft
 exchange hyb_mgga_x_revm11
 correlation mgga_c_revm11
 end
 revM06-L and revM06 work analogously to the inputs above.
 Please see https://libxc.gitlab.io/functionals/ for a list of the
 currently implemented functionals.
 Any calculations that employ Libxc should cite Libxc. The current
 reference is
 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques,
 Recent developments in LIBXC — a comprehensive library of functionals
 for density functional theory, SoftwareX 7, 1 (2018). DOI:
 10.1016/j.softx.2017.11.002
 --
 ------------------------------------------------------------------
 Mr. Susi Lehtola, PhD             Adjunct Professor
 susi.lehtola ~ alumni.helsinki.fi   University of Helsinki
 http://susilehtola.github.io/     Finland
 ------------------------------------------------------------------
 Susi Lehtola, FT                  dosentti
 susi.lehtola ~ alumni.helsinki.fi   Helsingin yliopisto
 http://susilehtola.github.io/
 ------------------------------------------------------------------