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首页> 外文期刊>International Journal of Quantum Chemistry >Off‐center Gaussian functions: Applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions
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Off‐center Gaussian functions: Applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions

机译：偏离中心高斯功能：对较大基础集的应用，二阶相关处理，以及在非共价相互作用的调查中的截断的虚拟轨道空间

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Abstract >This work is a continuation of our pilot study on the use of off‐center s‐type Gaussian functions in noncovalent interaction calculations. A grid of s‐type Gaussians surrounding the molecule is intended to substitute for the presence of diffuse basis functions, which are important for accurate description of noncovalent interactions. The advantage over the use of diffuse functions is reduction or elimination of linear dependency issues in the atomic orbital basis set, which often causes convergence problems. Placement of a grid of s‐functions on the surface of the molecule allows more favorable scaling of the total number of basis functions with the molecular size to be achieved. In this article, we present several innovations on the concept, namely the parametrization and assessment of grids with triple‐ζ quality basis set; use in post‐second‐order correlation treatment (methods such as M?ller–Plesset third‐order or coupled‐cluster); and combination with modified virtual orbital approaches, namely the frozen natural orbitals and optimized virtual orbital space methods. </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> >这项工作是我们在非价相互作用计算中使用偏心S型高斯函数的试验研究。分子周围的S型高斯栅格网格旨在替代弥漫性基本功能，这对于准确描述非价相互作用是重要的。通过漫射功能的优点是在原子轨道基础集中减少或消除线性依赖性问题，这通常会导致收敛问题。在分子表面上放置S函数网格允许更有利地缩放基础函数的总数与待实现的分子尺寸。在本文中，我们在概念上提出了几个创新，即参数化和对三重质量基础集的网格的评估;在二阶相关处理中使用（如M？Ller-Plesset三阶或耦合簇等方法）;并与修改的虚拟轨道方法相结合，即冷冻的自然轨道和优化的虚拟轨道空间方法。</ p> </ abstract> </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14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=Melicher?ík Miroslav&option=202" target="_blank" rel="nofollow">Melicher?ík Miroslav;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Suchá Denisa&option=202" target="_blank" rel="nofollow">Suchá Denisa;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Neogrády Pavel&option=202" target="_blank" rel="nofollow">Neogrády Pavel;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pitoňák Michal&option=202" target="_blank" rel="nofollow">Pitoňák Michal;</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>Department of Computer ScienceFaculty of Natural Sciences Matej Bel University Tajovského 40 974 01 Banská Bystrica Slovakia;</p> <p>Department of Physical and Theoretical ChemistryFaculty of Natural Sciences Comenius University Mlynská Dolina Ilkovi?ova 6842 15 Bratislava Slovakia;</p> <p>Department of Physical and Theoretical ChemistryFaculty of Natural Sciences Comenius University Mlynská Dolina Ilkovi?ova 6842 15 Bratislava Slovakia;</p> <p>Department of Physical and Theoretical ChemistryFaculty of Natural Sciences Comenius University Mlynská Dolina Ilkovi?ova 6842 15 Bratislava Slovakia;</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=coupled‐clusters&option=203" rel="nofollow">coupled‐clusters;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=frozen natural orbitals&option=203" rel="nofollow">frozen natural orbitals;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=linear dependent atomic orbitals&option=203" rel="nofollow">linear dependent atomic orbitals;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=noncovalent interactions&option=203" rel="nofollow">noncovalent interactions;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=off‐center Gaussian grid&option=203" rel="nofollow">off‐center Gaussian grid;</a> </p> <div class="translation"> 机译：耦合簇;冷冻天然轨道;线性依赖性原子轨道;非价互动;偏心高斯网格; 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