Supporting data for Low Scaling MBE(3)-OSV-MP2 Analytical Gradient Theory and Application
Supporting data for the thesis entitled "Low Scaling MBE(3)-OSV-MP2 Analytical Gradient Theory and Application", composed of results for 1) OSV-MP2 gradients, 2) MBE(3)-OSV-MP2 gradients 3) and Criegee intermediate. We present a many-body expansion (MBE) formulation and implementation for efficient computation of analytical energy gradients from the orbital-specific-virtual second-order Møllet-Plesset perturbation theory (OSV-MP2). The third-order MBE(3) expansion of OSV-MP2 amplitudes and density matrices was developed to adopt the orbital-specific clustering and long-range termination schemes, which avoids term-by term differentiations of the MBE energy bodies. For an illustrative application, number-adaptive MBE(3)-OSV-MP2/molecular mechanical Born-Oppenheimer molecular dynamics simulations are conducted for Criegee intermediates (CIs) CH2OO and anti-CH3CHOO, important short-lived intermediates generated from ozonolysis in the troposphere, at the surface of a large water microdroplet.