A single reverse-mode contraction engine delivers hh-TDA/pp-TDA gradients and couplings plus the first double-hybrid CIS(D) derivative coupling, oracle-validated to about 1e-4 and running AO-direct on a consumer GPU.
and Hohenstein, Edward G
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Density-Functional Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG
A single reverse-mode contraction engine delivers hh-TDA/pp-TDA gradients and couplings plus the first double-hybrid CIS(D) derivative coupling, oracle-validated to about 1e-4 and running AO-direct on a consumer GPU.