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New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes最新文献

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Multicenter integrals involving complex Gaussian-type functions 涉及复高斯型函数的多中心积分
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes Pub Date : 2021-11-16 DOI: 10.1016/bs.aiq.2021.05.006
A. Ammar, A. Leclerc, L. U. Ancarani
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引用次数: 0
Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory 耦合簇理论中响应函数的显式连接表达式的分子性质
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes Pub Date : 2021-09-01 DOI: 10.1016/bs.aiq.2021.05.009
Aleksandra M Tucholska, R. Moszynski
{"title":"Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory","authors":"Aleksandra M Tucholska, R. Moszynski","doi":"10.1016/bs.aiq.2021.05.009","DOIUrl":"https://doi.org/10.1016/bs.aiq.2021.05.009","url":null,"abstract":"","PeriodicalId":176184,"journal":{"name":"New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130559849","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
Ionization potentials and electron affinity of oganesson with relativistic coupled cluster method 用相对论耦合簇法研究组织的电离势和电子亲和性
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes Pub Date : 2021-07-05 DOI: 10.1016/bs.aiq.2021.05.007
Yangyang Guo, Luk'avs F. Pavsteka, E. Eliav, A. Borschevsky
{"title":"Ionization potentials and electron affinity of oganesson with relativistic coupled cluster method","authors":"Yangyang Guo, Luk'avs F. Pavsteka, E. Eliav, A. Borschevsky","doi":"10.1016/bs.aiq.2021.05.007","DOIUrl":"https://doi.org/10.1016/bs.aiq.2021.05.007","url":null,"abstract":"","PeriodicalId":176184,"journal":{"name":"New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123847967","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: 6
Accurate Born-Oppenheimer potentials for excited Σ+ states of the hydrogen molecule 氢分子Σ+激发态的准确玻恩-奥本海默电位
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes Pub Date : 2021-04-07 DOI: 10.1016/bs.aiq.2021.05.012
M. Siłkowski, M. Zientkiewicz, K. Pachucki
{"title":"Accurate Born-Oppenheimer potentials for excited Σ+ states of the hydrogen molecule","authors":"M. Siłkowski, M. Zientkiewicz, K. Pachucki","doi":"10.1016/bs.aiq.2021.05.012","DOIUrl":"https://doi.org/10.1016/bs.aiq.2021.05.012","url":null,"abstract":"","PeriodicalId":176184,"journal":{"name":"New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes","volume":"63 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122559510","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: 6
Spin-adapted selected configuration interaction in a determinant basis 自旋适应的选择构型相互作用在一个决定的基础上
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes Pub Date : 2018-12-17 DOI: 10.1016/bs.aiq.2021.04.001
V. G. Chilkuri, T. Applencourt, Kevin Gasperich, Pierre‐François Loos, A. Scemama
{"title":"Spin-adapted selected configuration interaction in a determinant basis","authors":"V. G. Chilkuri, T. Applencourt, Kevin Gasperich, Pierre‐François Loos, A. Scemama","doi":"10.1016/bs.aiq.2021.04.001","DOIUrl":"https://doi.org/10.1016/bs.aiq.2021.04.001","url":null,"abstract":"","PeriodicalId":176184,"journal":{"name":"New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes","volume":"309 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131881780","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
Anharmonic force field from coupled-cluster methods and accurate computation of infrared spectra 红外光谱耦合簇法的非调和力场及精确计算
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes Pub Date : 1900-01-01 DOI: 10.1016/bs.aiq.2021.05.003
Betül Ermiş, Aslı Ünal, Emine Soydas, U. Bozkaya
{"title":"Anharmonic force field from coupled-cluster methods and accurate computation of infrared spectra","authors":"Betül Ermiş, Aslı Ünal, Emine Soydas, U. Bozkaya","doi":"10.1016/bs.aiq.2021.05.003","DOIUrl":"https://doi.org/10.1016/bs.aiq.2021.05.003","url":null,"abstract":"","PeriodicalId":176184,"journal":{"name":"New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes","volume":"65 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":"116899368","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
Are B functions with nonintegral orders a computationally useful basis set? 具有非整阶的B函数在计算上是有用的基集吗?
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes Pub Date : 1900-01-01 DOI: 10.1016/bs.aiq.2021.06.002
E. J. Weniger
{"title":"Are B functions with nonintegral orders a computationally useful basis set?","authors":"E. J. Weniger","doi":"10.1016/bs.aiq.2021.06.002","DOIUrl":"https://doi.org/10.1016/bs.aiq.2021.06.002","url":null,"abstract":"","PeriodicalId":176184,"journal":{"name":"New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes","volume":"61 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":"124369230","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
Fock space coupled-cluster method for potential energy curves of KH and its cation Fock空间耦合簇法求解KH及其阳离子势能曲线
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes Pub Date : 1900-01-01 DOI: 10.1016/bs.aiq.2021.05.008
Magdalena Tomanek, M. Musiał, S. Kucharski
{"title":"Fock space coupled-cluster method for potential energy curves of KH and its cation","authors":"Magdalena Tomanek, M. Musiał, S. Kucharski","doi":"10.1016/bs.aiq.2021.05.008","DOIUrl":"https://doi.org/10.1016/bs.aiq.2021.05.008","url":null,"abstract":"","PeriodicalId":176184,"journal":{"name":"New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes","volume":"5 3","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"113976842","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
Time-dependent DFT calculations of the dipole moment and polarizability for excited states 激发态偶极矩和极化率的时变DFT计算
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes Pub Date : 1900-01-01 DOI: 10.1016/bs.aiq.2021.05.005
T. Pluta, G. Skrzyński
{"title":"Time-dependent DFT calculations of the dipole moment and polarizability for excited states","authors":"T. Pluta, G. Skrzyński","doi":"10.1016/bs.aiq.2021.05.005","DOIUrl":"https://doi.org/10.1016/bs.aiq.2021.05.005","url":null,"abstract":"","PeriodicalId":176184,"journal":{"name":"New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes","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":"133648256","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
Quantum Monte Carlo with ground-state input to investigate platinum-doped aluminum catalyst: H2 production from adsorbed CO 量子蒙特卡罗与基态输入研究铂掺杂铝催化剂:H2产自吸附CO
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes Pub Date : 1900-01-01 DOI: 10.1016/bs.aiq.2021.05.011
P. Hoggan
{"title":"Quantum Monte Carlo with ground-state input to investigate platinum-doped aluminum catalyst: H2 production from adsorbed CO","authors":"P. Hoggan","doi":"10.1016/bs.aiq.2021.05.011","DOIUrl":"https://doi.org/10.1016/bs.aiq.2021.05.011","url":null,"abstract":"","PeriodicalId":176184,"journal":{"name":"New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes","volume":"13 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":"132144820","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: 3
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