{"title":"多参考层面的诺尔斯分区。","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":"{\"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}","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}
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.
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