Automatic Differentiation for Explicitly Correlated MP2
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c00818
Abstract: Automatic differentiation (AD) offers a route to achieve arbitrary-order derivatives of challenging wave function methods without the use of analytic gradients or response theory. Currently, AD has been predominantly used in methods where first- and/or… read more here.
Keywords: mp2 f12; differentiation explicitly; correlated mp2; explicitly correlated ... See more keywords