Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Moller-Plesset Perturbation Theory and Configuration Interaction Doubles.

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, including the axially chiral hydrogen molecule dimer and (P)-hydrogen peroxide, and the achiral H₂O. For our molecular test set, we observed deviations of the AATs for MP2 and CID from that of the Hartree-Fock (HF) method upward of 49%, varying with the choice of basis s

SUBMITTER: Shumberger BM 

PROVIDER: S-EPMC11360133 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature