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State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More最新文献

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Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach 用非正交组态相互作用方法测定单线态裂变过程中的电子耦合
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.05.004
Luis Enrique, Aguilar Suarez, R. Kathir, Enrico Siagri, R. Havenith, S. Faraji
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引用次数: 6
Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals: The Jacobi ladder 超几何正交多项式作为原子和分子轨道的展开基集:雅可比梯
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.05.002
C. Coletti, V. Aquilanti, F. Palazzetti
{"title":"Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals: The Jacobi ladder","authors":"C. Coletti, V. Aquilanti, F. Palazzetti","doi":"10.1016/BS.AIQ.2019.05.002","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.05.002","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"26 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122819530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Series Page 系列页面
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/s0065-3276(19)30044-9
{"title":"Series Page","authors":"","doi":"10.1016/s0065-3276(19)30044-9","DOIUrl":"https://doi.org/10.1016/s0065-3276(19)30044-9","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"110 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124223134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Index 指数
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/s0065-3276(19)30064-4
{"title":"Index","authors":"","doi":"10.1016/s0065-3276(19)30064-4","DOIUrl":"https://doi.org/10.1016/s0065-3276(19)30064-4","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"31 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121314563","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Stability after confinement of the H atom 氢原子约束后的稳定性
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.03.002
Milagros F. Morcillo, Enrique F. Borja, J. M. Alcaraz-Pelegrina, A. Sarsa
{"title":"Stability after confinement of the H atom","authors":"Milagros F. Morcillo, Enrique F. Borja, J. M. Alcaraz-Pelegrina, A. Sarsa","doi":"10.1016/BS.AIQ.2019.03.002","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.03.002","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"42 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121954488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Configuration interaction study of the 3P ground and low-lying states of the boron anion. The boron electron affinity 硼阴离子3P基态与低洼态的组态相互作用研究。硼的电子亲合力
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.04.006
M. Ruiz
{"title":"Configuration interaction study of the 3P ground and low-lying states of the boron anion. The boron electron affinity","authors":"M. Ruiz","doi":"10.1016/BS.AIQ.2019.04.006","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.04.006","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"33 Suppl 2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123234389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method 用Fock空间耦合簇法绘制了钠离子及其阳离子的势能曲线
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.03.001
A. Lisoń, M. Musiał, S. Kucharski
{"title":"Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method","authors":"A. Lisoń, M. Musiał, S. Kucharski","doi":"10.1016/BS.AIQ.2019.03.001","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.03.001","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"30 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127810622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Advances in approximate natural orbital functional theory 近似自然轨道泛函理论的进展
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.04.001
I. Mitxelena, M. Piris, M. Piris, J. Ugalde
{"title":"Advances in approximate natural orbital functional theory","authors":"I. Mitxelena, M. Piris, M. Piris, J. Ugalde","doi":"10.1016/BS.AIQ.2019.04.001","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.04.001","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122718856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 9
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