Knowles Partitioning at the Multireference Level.

IF 2.7 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry A Pub Date : 2024-10-11 DOI:10.1021/acs.jpca.4c04279

Ágnes Szabados, András Gombás, Péter R Surján

引用次数: 0

Abstract

A multireference generalization of the partitioning introduced recently by Knowles (J. Chem. Phys. 2022 156, 011101) is presented with the aim to study electronic systems at a medium level of correlation. The multireference formalism applied is the general framework of multiconfiguration perturbation theory (MCPT).

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多参考层面的诺尔斯分区。

本文介绍了诺尔斯（J. Chem. Phys. 2022 156, 011101）最近引入的分区的多参量泛化，旨在研究中等相关水平的电子系统。所应用的多参量形式主义是多构型扰动理论（MCPT）的一般框架。

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

The Journal of Physical Chemistry A 化学-物理：原子、分子和化学物理

CiteScore

5.20

自引率

10.30%

发文量

922

审稿时长

1.3 months

期刊介绍： The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.