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Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum

机译:电子排斥的衍生物积分使用伴随坐标膨胀和转移复发与长收缩和高角动量

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Abstract > In this study, an early‐working algorithm is designed to evaluate derivatives of electron repulsion integrals (DERIs) for heavy‐element systems. The algorithm is constructed to extend the accompanying coordinate expansion and transferred recurrence relation (ACE‐TRR) method, which was developed for rapid evaluation of electron repulsion integrals (ERIs) in our previous article (M. Hayami, J. Seino, and H. Nakai, J. Chem. Phys . 2015, 142 , 204110). The algorithm was formulated using the Gaussian derivative rule to decompose a DERI of two ERIs with the same sets of exponents, different sets of contraction coefficients, and different angular momenta. The algorithms designed for segmented and general contraction basis sets are presented as well. Numerical assessments of the central processing unit time of gradients for molecules were conducted to demonstrate the high efficiency of the ACE‐TRR method for systems containing heavy elements. These heavy elements may include a metal complex and metal clusters, whose basis sets contain functions with long contractions and high angular momenta. </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> >在本研究中,旨在评估重元系统的电子排斥积分(Deris)的衍生物。构造该算法以扩展伴随坐标扩展和转移复发关系(ACE-TRR)方法,该方法是开发的,用于快速评估我们先前的物品中的电子排斥(ERIS)(M.Hayami,J.Seino和H. Nakai, J.Chem。Phys </ i>。2015, 142 </ i>,204110)。使用高斯衍生规则配制算法,以将两个eri的DERI与相同的指数集,不同的收缩系数组和不同的角动度分解。为分段和一般收缩基集设计的算法也是如此。进行了分子梯度梯度的中央处理单位时间的数值评估,以证明含有重元件的系统的ACE-TRR方法的高效率。这些重的元件可包括金属络合物和金属簇,其基集包含具有长收缩和高角动量的功能。 </ 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16期</span><b style="margin: 0 2px;">|</b><span>共16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=Hayami Masao&option=202" target="_blank" rel="nofollow">Hayami Masao;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Seino Junji&option=202" target="_blank" rel="nofollow">Seino Junji;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nakai Hiromi&option=202" target="_blank" rel="nofollow">Nakai Hiromi;</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 Chemistry and Biochemistry School of Advanced Science and EngineeringWaseda UniversityTokyo 169‐8555 Japan;</p> <p>Waseda Research Institute for Science and Engineering Waseda UniversityTokyo 169‐8555 Japan;</p> <p>Department of Chemistry and Biochemistry School of Advanced Science and EngineeringWaseda UniversityTokyo 169‐8555 Japan;</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=accompanying coordinate expansion and transferred recurrence relation&option=203" rel="nofollow">accompanying coordinate expansion and transferred recurrence relation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=derivative of electron repulsion integral&option=203" rel="nofollow">derivative of electron repulsion integral;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=general contraction&option=203" rel="nofollow">general contraction;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=high angular momentum&option=203" rel="nofollow">high angular momentum;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=long contraction&option=203" rel="nofollow">long contraction;</a> </p> <div class="translation"> 机译:伴随坐标扩张和转移复发关系;电子排斥整体的衍生物;一般收缩;高角动量;长收缩; 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