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

IF 5.5 1区化学 Q2 CHEMISTRY, PHYSICAL Journal of Chemical Theory and Computation Pub Date : 2025-04-08 Epub Date: 2025-03-25 DOI:10.1021/acs.jctc.5c00047

Brendan M Shumberger, Kirk C Pearce, T Daniel Crawford

引用次数: 0

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 $O (N^{6})$ . In addition, we report the first fully analytic VCD spectrum for (S)-methyloxirane at the MP2 level of theory.

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基于二阶Møller-Plesset摄动理论的振动圆二色谱解析计算。

本文给出了二阶Mo - ller-Plesset （MP2）微扰理论的第一个基于解析导数的振动圆二色性（VCD）原子轴张量公式。我们将我们的执行情况与我们最近报告的有限差分方法进行比较，发现非常一致，从而验证了新的公式。与总体计算尺度为0 （N6）的数值导数方法相比，新方法的计算成本显著降低。此外，我们还报道了(S)-甲基羟乙烷在MP2理论水平上的首个完全解析VCD谱。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.