Lower scaling approximation to EOM‐CCSD: A critical assessment of the ionization problem

机译：降低到EOM-CCSD的缩放近似：对电离问题的关键评估

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Abstract >In this article, we investigate the performance of different approximate variants of the EOM‐CCSD method for calculation of ionization potential (IP), as compared to EOM‐CCSDT reference values. None of the lower scaling approximations to the EOM‐CCSD method give a consistent performance for valence, inner valence, and core ionization, favoring one, or the other depending on the nature of the approximation used. The parent EOMIP‐CCSD method gives superior performance for valence IP but can show large errors for inner valence and core ionization. The problem is particularly severe for core‐ionization, where even the EOMIP‐CCSDT method cannot provide quantitative accuracy. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”> <标题类型=“main”>抽象</ title> >在本文中，我们研究了EOM-CCSD方法的不同近似变体的性能，以计算电离电位（IP），与EOM-CCSDT参考值相比。 EOM-CCSD方法的较低的缩放近似都没有，这对于价值，内部性能和核心电离，偏好，或者根据所使用的近似性质的性质提供一致的性能。父EOMIP-CCSD方法对价IP提供卓越的性能，但可以显示内部价值和核心电离的大误差。对于核电离，问题特别严重，即使EOMIP-CCSDT方法也不能提供定量精度。</ p> </摘要> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第14期</span><b style="margin: 0 2px;">|</b><span>共12页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Dutta Achintya Kumar&option=202" target="_blank" rel="nofollow">Dutta Achintya Kumar;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Vaval Nayana&option=202" target="_blank" rel="nofollow">Vaval Nayana;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pal Sourav&option=202" target="_blank" rel="nofollow">Pal Sourav;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Physical Chemistry DivisionCSIR‐National Chemical LaboratoryPune 411008 India;</p> <p>Physical Chemistry DivisionCSIR‐National Chemical LaboratoryPune 411008 India;</p> <p>Department of ChemistryIndian Institute of Technology Bombay PowaiMumbai 400076 India;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=EOM‐CCSD&option=203" rel="nofollow">EOM‐CCSD;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=ionization potential&option=203" rel="nofollow">ionization potential;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=lower scaling&option=203" rel="nofollow">lower scaling;</a> </p> <div class="translation"> 机译：EOM-CCSD;电离潜力;降低缩放; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019755892.html">Lower scaling approximation to EOM‐CCSD: A critical assessment of the ionization problem</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Dutta Achintya Kumar&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Dutta Achintya Kumar,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Vaval Nayana&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Vaval Nayana,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pal Sourav&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Pal Sourav </a> <a href="/journal-foreign-21753/" target="_blank" rel="nofollow" class="tuijian_authcolor">International Journal of Quantum Chemistry .</a> <span>2018</span><span>,第14期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：降低到EOM-CCSD的缩放近似：对电离问题的关键评估</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704013871398.html">Systematic Comparison of Second-Order Polarization Propagator Approximation(SOPPA)and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD)Spin-Spin Coupling Constants for Molecules with C,N,and O Double and Triple Bonds and Selected F-Su</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Janet E.Del Bene&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Janet E.Del Bene,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ibon Alkorta&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Ibon Alkorta,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jose Elguero&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Jose Elguero </a> <a href="/journal-foreign-33909/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of chemical theory and computation: JCTC .</a> <span>2009</span><span>,第1期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：具有C，N和O双键和三键以及所选F-的分子的二阶极化传播器近似（SOPPA）和运动方程耦合簇单双态（EOM-CCSD）自旋自旋耦合常数的系统比较苏</span> </p> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704013871363.html">A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin-Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH_3, H_2O,(H_2O)_2,FH, and (FH)_2</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Janet E. 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