Search Results


6.6 Auxiliary Basis (Resolution of the Identity) MP2 Methods

6.6.11 RI-MP2 Method with the Laplace Transformation

(December 20, 2021)

Joonho Lee working with Martin Head-Gordon added a libgmbpt-based Laplace-transformed RI-MP2 implementation for both same-spin and opposite-spin correlations. 651 Lee J., Lin L., Head-Gordon M.
J. Chem. Theory Comput.
(2020), 16, pp. 243.
To use this feature, one can just add LAPLACE_TRANSFORM TRUE to the $rem block.