Haoyu S. Yu, Yan Zhao, Roberto Peverati, Xiao He, Ying Wang, Pragya Verma, and Donald G. Truhlar
Department of Chemistry and Minesota Supercomputing
Institute,
University of Minnesota, Minneapolis, MN 55455-0431,
USA
date of MFM 6.0: Feb. 21, 2022
MFM 6.0 description
Minnesota Functional Module is a Fortran77 code for evaluating the the following exchange-correlation functionals for Kohn-Sham density functional theory:
local functionals:
GAM, M06-L, M11-L, MN12-L, MN15-L, N12, revM06-L, revM11, SOGGA, SOGGA11
nonlocal functionals:
global hybrids:
M05, M05-2X, M06, M06-2X, M06-HF, M06CR, M08-HX, M08-SO, M11, MN15, revM11, SOGGA11-X
range-separated hybrids with screened exchange (0% HF exchange at long range):
M06-SX, MN12-SX, N12-SX,
range-separated functional with 1ong-range correction (100% HF exchange at long range):
revM11
Funcionals beginning with “M” or “revM” are meta functionals, i.e., they have kinetic energy density as one of the ingredients.
Manual
MFM-version 6.0 PDF Manual (Manual Date: Mar. 08, 2022)
Availability of source code for the CF22D exchange-correlation functional
This code is available at zenodo:
doi.org/10.5281/zenodo.7306137The software may be cited as
Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang, and X. He, Representative code for CF22D exchange-correlation functional, doi.org/10.5281/zenodo.7306137The functional may be cited as
Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang, and X. He, Supervised Learning of a Chemistry Functional with Damped Dispersion, Nature Computational Science, in press.