{"title":"Knowles Partitioning at the Multireference Level.","authors":"Ágnes Szabados, András Gombás, Péter R Surján","doi":"10.1021/acs.jpca.4c04279","DOIUrl":null,"url":null,"abstract":"<p><p>A multireference generalization of the partitioning introduced recently by Knowles (<i>J. Chem. Phys.</i> 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).</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c04279","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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).
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.