Work

Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller–Plesset Perturbation Theory

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide 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 ( N 6 ) . In addition, we report the first fully analytic VCD spectrum for ( S )-methyloxirane at the MP2 level of theory.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c00047

Authors: Brendan M. Shumberger, Kirk C. Pearce, T. Daniel Crawford

Institution: Virginia Tech

Language: English

Topic: Molecular spectroscopy and chirality

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: Division of Materials Research, Division of Chemistry