Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller–Plesset Perturbation Theory and Configuration Interaction Doubles
Brendan M. Shumberger,
T. Daniel Crawford
Abstract:We present the first single-reference calculations of
the atomic
axial tensors (AATs) with wave function-based methods including dynamic
electron correlation effects using second-order Møller–Plesset
perturbation theory (MP2) and configuration interaction doubles (CID).
Our implementation involves computing the overlap of numerical derivatives
of the correlated wave functions with respect to both nuclear displacement
coordinates and the external magnetic field. Out test set included
three small molecules, incl… Show more
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