aCLIMAX 4.0.1, The new version of the software for analyzing and interpreting INS spectra

Abstract In Inelastic Neutron Scattering Spectroscopy, the neutron scattering intensity is plotted versus neutron energy loss giving a spectrum that looks like an infrared or a Raman spectrum. Unlike IR or Raman, INS does not have selection rules, i.e. all transitions are in principle observable. This particular characteristic makes INS a test bed for Density Functional Theory calculations of vibrational modes. aCLIMAX is the first user friendly program, within the Windows environment, that uses the o... Title of program: aCLIMAX4.0.1 Catalogue Id: ADSW_v1_0 Nature of problem Calculation of the Inelastic Neutron Scattering Spectra from DFT calculations of the vibrational density of states for molecules. Versions of this program held in the CPC repository in Mendeley Data ADSW_v1_0; aCLIMAX4.0.1; 10.1016/S0010-4655(03)00520-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要：在非弹性中子散射光谱学（Inelastic Neutron Scattering Spectroscopy, INS）中，以中子散射强度随中子能量损失的变化关系作图，可得到与红外（IR）或拉曼（Raman）光谱形貌相似的谱图。与IR或Raman光谱不同，INS不存在选择定则，即原则上所有跃迁均可被观测到。这一独特特性使得INS成为振动模式密度泛函理论（Density Functional Theory, DFT）计算的验证平台。aCLIMAX是Windows环境下首款用户友好型程序，其采用……
程序名称：aCLIMAX4.0.1
目录编号：ADSW_v1_0
问题属性：通过对分子振动态密度开展DFT计算，进而生成非弹性中子散射光谱。
该程序收录于Mendeley Data中的CPC程序库，相关版本信息为：ADSW_v1_0；aCLIMAX4.0.1；DOI:10.1016/S0010-4655(03)00520-4。本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018年）

搜集汇总

背景与挑战

背景概述

该数据集包含aCLIMAX 4.0.1软件，这是一个用于分析和解释非弹性中子散射（INS）光谱的工具，基于密度泛函理论（DFT）计算分子的振动态密度。它是首个在Windows环境下用户友好的程序，发布于2004年，适用于物理化学、表面科学和凝聚态物理等多个领域的研究。