{"title":"Amesp: Atomic and molecular electronic structure program","authors":"Yingfeng Zhang","doi":"10.1088/2516-1075/ad5cb5","DOIUrl":null,"url":null,"abstract":"The atomic and molecular electronic structure program (Amesp) is a general-purpose electronic structure program designed for the study of molecular electronic structures. It incorporates a series of modern electronic structure methods, including Hartree–Fock, density functional theory, Multiconfigurational self-consistent field, Møller–Plesset, configuration-interaction, coupled-cluster, semiempirical methods, and molecular force fields. Amesp strives to offer an efficient and user-friendly tool specifically designed for computing for molecules ranging from small to complex biomolecules. In this paper, we highlight the features of Amesp and offer an overview.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Electronic Structure","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1088/2516-1075/ad5cb5","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The atomic and molecular electronic structure program (Amesp) is a general-purpose electronic structure program designed for the study of molecular electronic structures. It incorporates a series of modern electronic structure methods, including Hartree–Fock, density functional theory, Multiconfigurational self-consistent field, Møller–Plesset, configuration-interaction, coupled-cluster, semiempirical methods, and molecular force fields. Amesp strives to offer an efficient and user-friendly tool specifically designed for computing for molecules ranging from small to complex biomolecules. In this paper, we highlight the features of Amesp and offer an overview.