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Improved DFT with density fitting

The efficiency of density functional theory has been much improved. In particular, the density fitting (DF-RKS, DF-UKS) codes for analytical energy gradients are now very much faster, due to a new integral code (adaptive integral core, AIC) written by G. Knizia. Some benchmarks can be found in H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, Molpro - a general purpose quantum chemistry program package, WIRES Comput. Mol. Sci. 2, 242 (2012).



molpro@molpro.net 2017-12-16