Fixed-node diffusion Monte Carlo shows promise for modeling reaction thermochemistry of hydrocarbon-based radicals.

Autor: Huber, Timothy B., Wheeler, Ralph A.

Publikováno v: Journal of Chemical Physics; 7/21/2024, Vol. 161 Issue 3, p1-12, 12p

Comparing coupled cluster and composite quantum chemical methods for computing activation energies and reaction enthalpies of radical propagation reactions.

Autor: Huber TB; Department of Chemistry and Biochemistry, Northern Illinois University, 1425 W Lincoln Hwy, Dekalb, Illinois 60115, USA. thuber4@niu.edu., Wheeler RA; Department of Chemistry and Biochemistry, Northern Illinois University, 1425 W Lincoln Hwy, Dekalb, Illinois 60115, USA. thuber4@niu.edu.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Nov 07; Vol. 26 (43), pp. 27536-27543. Date of Electronic Publication: 2024 Nov 07.