Table_5.xls (5.5 kB)
Absolute timings for energy and gradient evaluations.
dataset
posted on 2013-07-02, 02:18 authored by Casper SteinmannCasper Steinmann, Kristoffer L. Blædel, Anders S. Christensen, Jan H. JensenAbsolute timings in seconds for energy and gradient evaluation for various proteins using both gas phase PM3 and PM3/PCM. Numbers in parenthesis are analytic electronic field gradient timings used in the analytical PM3/PCM gradient. No gas phase SCF converged without DIIS.
