junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes.
Lupi J, Alessandrini S, Puzzarini C, Barone V.
Lupi J, et al. Among authors: alessandrini s.
J Chem Theory Comput. 2021 Nov 9;17(11):6974-6992. doi: 10.1021/acs.jctc.1c00869. Epub 2021 Oct 22.
J Chem Theory Comput. 2021.
PMID: 34677974
A recently developed model chemistry (denoted as junChS [Alessandrini, S.; et al. J. Chem. Theory Comput. 2020, 16, 988-1006]) has been extended to the employment of explicitly correlated (F12) methods. ...
A recently developed model chemistry (denoted as junChS [Alessandrini, S.; et al. J. Chem. Theory Comput. 2020, 16, 988-1006]) …