Instrumentation for Parallel Computation of NMR Chemical Shielding

核磁共振化学屏蔽并行计算仪器

• 批准号: 9313685
• 负责人: James Hinton
• 金额: $ 19.66万
• 依托单位: University of Arkansas
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-12-01 至 1995-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9313685&HistoricalAwards=false
• 关键词: Instrumentation; Parallel; Computation; NMR; Chemical

9313685 Hinton This award from the Chemistry Research Instrumentation and Facilities Program will assist the Department of Chemistry at the University of Arkansas in Fayetteville in the purchase of a workstation cluster of IBM RS 6000/370 computers. This equipment will enhance research in a number of areas including the following: 1. NMR Chemical Shift Calculations a. Develop GIAO (Gauge Including Atomic Orbital) NMR chemical shift code for network parallel processing. b. Develop a parallel NMR chemical shielding program using local density functional (LDF) theory. 2. Methods for Molecular Potential Surfaces a. Efficient multiconfigurational methods for potential energy surfaces: UNO-CAS and generalized Miller-Plesset Perturbation theory. b. Dynamical correlation methods for large molecules. %%% A workstation network of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities and supports research in state-of-the-art applications of parallel processing. ***

9313685 Hinton获得了化学研究工具和设施计划的奖项，将协助Fayetteville阿肯色大学化学系购买IBM 6000/370计算机的工作站集群。 该设备将在许多领域中加强研究，包括以下各个方面：1。NMR化学移位计算a。 开发GIAO（包括原子轨道）NMR化学移位代码，用于网络并行处理。 b。 使用局部密度功能（LDF）理论制定平行的NMR化学屏蔽程序。 2。分子电位表面的方法a。 势能表面的有效多构型方法：UNO-CAS和广义米勒式扰动理论。 b。 大分子的动力相关方法。 %%％的快速现代计算机工作站的工作站网络是满足化学部门计算需求的一种新方法。 这样的“计算机网络”还可以作为新理论代码和算法的开发环境，提供了最新的图形和可视化设施，并支持并行处理的最新应用中的研究。 ***