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综述:团簇结构全局优化的方法、应用和挑战 - 量子化学 (Quantum Chemistry) - 计算化学公社 各位老师,我想通过Gaussian计算比较两种晶型的团簇与小分子添加剂的吸附构型及能量。 (两种晶型的分子构象一致,堆积方式存在细微差异。 使用molclus程序做团簇构型搜索和分子构象搜索 - 量子化学 (Quantum Chemistry) - 计算化学公社

注:本文内容对应molclus官网上最新版molclus程序包里的genmer组件genmer:生成团簇初始构型结合molclus做团簇结构搜索的超便捷工具genmer: An ultra-convenient too.,计算化学公社 » 论坛首页 › 理论与计算化学 (Theoretical and Computational Chemistry) › 量子化学 (Quantum Chemistry) › 什么是团簇模型,簇模型? ABCluster 3.0发布! 各种团簇+构象搜索+内置xTB+.- 量子化学 (Quantum Chemistry) - 计算化学公社

求大佬帮助,最近看到一篇论文,通过回转半径探讨团簇结构,回转半径的修正中,球度定义为 Ψ=S₁/S₂(S₁为与团簇体积相等的理想球表面积,S₂为团.,计算化学公社

ABCluster是一个十分高效易用的化学团簇全局优化软件。自2015年发布以来,已经再催化、反应、大气、金属等领域取得广泛应用,被多个高水平工作使用(如PNAS 2019 , 116 , 249.,计算化学公社 使用量子化学程序基于簇模型计算金属表面吸附问题Calculation of metal surface adsorption problems based on cluster models using quantum chemistry programs文/So.,计算化学公社 “第5届北京科音CP2K第一性原理计算培训班” 将于12月20至23日于北京举行。这是从头开始全面、系统、深入学习极为流行、非常强大和速度极快的CP2K程序和第一性原理计算的背景知识,从而顺利上手研究的不可错过的机会,如同第一性原理计算和CP2K使用的驾校!报名正在进行中,请点击此链接查看.

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