San Fabián Maroto, Jesús, García de la Vega, José Manuel, San-Fabián, Emilio
Improvements in DFT Calculations of Spin–Spin Coupling Constants
Journal of Chemical Theory and Computation. 2014, 10(11): 4938-4949. doi:10.1021/ct500676m
URI: http://hdl.handle.net/10045/46344
DOI: 10.1021/ct500676m
ISSN: 1549-9618 (Print)
Abstract: 
Different types of spin–spin coupling constants (SSCCs) for several representative small molecules are evaluated and analyzed using a combination of 10 exchange functionals with 12 correlation functionals. For comparison, calculations performed using MCSCF, SOPPA, other common DFT methods, and also experimental data are considered. A detailed study of the percentage of Hartree–Fock exchange energy in SSCCs and in its four contributions is carried out. From the above analysis, a combined functional formed with local Slater (34%), Hartree–Fock exchange (66%), and P86 correlation functional (S66P86) is proposed in this paper. The accuracy of the values obtained with this hybrid functional (mean absolute deviation of 4.5 Hz) is similar to that of the SOPPA method (mean absolute deviation of 4.6 Hz).
Keywords:Spin–spin coupling constants, DFT calculations
American Chemical Society
info:eu-repo/semantics/article