Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Moller-Plesset Perturbation Theory.

ABSTRACT: We present the first analytic-derivative-based formulation of vibrational circular dichroism (VCD) atomic axial tensors for second-order Mo̷ller-Plesset (MP2) perturbation theory. We compare our implementation to our recently reported finite-difference approach and find close agreement, thus validating the new formulation. The new approach is dramatically less computationally expensive than the numerical derivative method with an overall computational scaling of O(N6). In addition, we report the first fully analytic VCD spectrum for (S)-methyloxirane at the MP2 level of theory.

SUBMITTER: Shumberger BM 

PROVIDER: S-EPMC11983703 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature