A Web Based Application to Fit Potential Energy Functionals to ab Initio Values

机译：一个基于Web的应用程序，以使势能函数适合从头算值

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The implementation of a prototype Internet portal devoted to the fitting of ab initio potential energy values for three atom reactions is discussed. The application has been designed to run as a part of a Grid simulator of molecular processes.

机译：讨论了原型互联网门户网站的实现，该门户网站致力于拟合三个原子反应的从头算势能值。该应用程序被设计为作为分子过程的网格模拟器的一部分运行。

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来源
《International Conference on Computational Science and Its Applications(ICCSA 2006) pt.1; 20060508-11; Glasgow(GB)》|2006年|P.694-700|共7页
会议地点 Glasgow(GB)
作者
Leonardo Arteconi; Antonio Lagana; Leonardo Pacifici;
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Department of Chemistry, University of Perugia, via Elce di Sotto, 8 06123 Perugia, Italy;

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原文格式 PDF
正文语种 eng
中图分类计算技术、计算机技术;
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1. The potential energy surface for the oxywater radical cation transformation to hydrogen peroxide radical cation studied by density functional theory and ab initio methods. Are hybrid density functional methods as accurate as coupled-cluster ab initio [J] . Branko S. Jursic Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1997,第1a2期

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2. DISTRIBUTED APPROXIMATING FUNCTIONAL FIT OF THE H-3 AB INITIO POTENTIAL-ENERGY DATA OF LIU AND SIEGBAHN [J] . Frishman A., Kouri DJ., Hoffman DK. The Journal of Chemical Physics . 1997,第3期

机译：刘和西伯恩的H-3 AB初始势能数据的分布式近似函数拟合
3. The hydrogen abstraction reaction O(~3P) + CH_4: A new analytical potential energy surface based on fit to ab initio calculations [J] . Eloisa González-Lavado, Jose C. Corchado, Joaquin Espinosa-Garcia The Journal of Chemical Physics . 2014,第6期

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4. A Web Based Application to Fit Potential Energy Functionals to ab Initio Values [C] . Leonardo Arteconi, Antonio Laganà, Leonardo Pacifici International Conference on Computational Science and Its Applications . 2006

机译：基于Web的应用程序，将潜在的能量功能拟合到AB Initio值
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机译：非局域密度泛函理论与从头算方法的比较研究：sym-三嗪反应的势能面

A Web Based Application to Fit Potential Energy Functionals to ab Initio Values

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