Numerical data and plotting scripts for regenerating figures in the article "Geometric direct minimization for low-spin restricted open-shell Hartree–Fock". See README for more details.
The carbonylation of alcohols represents a straightforward and atom-efficient methodology for the preparation of carboxylic acids. It is desirable to perform these reactions under precious metal-free
This Article presents two optimized multi-GPU algorithms for Fock matrix construction, building on the work of Ufimtsev and Martinez [J. Chem. Theory Comput. 2009, 5, 1004–1015] and Barca et al. [J. C
