Instrumentation for Parallel Computation of NMR Chemical Shielding

9313685欣顿这个奖项从化学研究仪器和设施计划将协助化学系在阿肯色州费耶特维尔大学在购买IBM RS 6000/370计算机的工作站集群。 这些设备将加强若干领域的研究，包括： 1. NMR化学位移计算 GIAO（Gauge Including Atomic Orbital） 网络并行处理的核磁共振化学位移代码。 B. 使用开发并行核磁共振化学屏蔽程序 局域密度泛函（LDF）理论。 2. 分子势面的方法 势能的有效多组态方法 表面：联合国地雷行动处和广义Miller-Plesset 微扰理论 B. 大分子动力学关联方法。 %%% 快速、现代化的计算机工作站网络是满足化学系计算需求的新途径。 这样的“计算机网络”也可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持并行处理的最先进应用的研究。 ***

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. ***