CHM 410: Computational Chemistry. A Laboratory in MolecularModeling and Computational Chemistry at the Senior Undergraduate Level

小行星9452440 该项目将引入一门课程，详细介绍高年级本科水平的计算化学，为化学专业的学生提供学术和工业研究人员已经不可或缺的计算工具和技术的“实践”经验。为了满足这一需求，该部门将启动计算化学（CHM 410）的高级本科课程，旨在教授基本原理和方法，以及如何使用计算技术解决化学问题。在课程中要解决的技术包括分子力学，半经验和从头算方法，以及如何分析化学问题，以便选择最适合于本地计算能力和时钟时间的约束下的有效解决方案的计算方法。为了成功地开始这样的课程，将购买两个计算机工作站（Silicon Graphics IRIS靛蓝工作站或同等工作站）和一个升级到现有靛蓝工作站的内存。此外，还将获得Spartan程序（包括分子力学，半经验和从头算模块）的X-windows修改的现场许可证，以便通过现有的学院资助的计算机实验室有效使用工作站。

9452440 Zoellner The project will introduce a course which details computational chemistry at the senior undergraduate level, providing chemistry majors with "hands-on" experience with the computational tools and techniques already indispensable to the academic and industrial researcher. To meet this need, the department will initiate a senior-level undergraduate course in computational chemistry (CHM 410), which is designed to teach both basic principles and methods, and, in some depth, how to use computational techniques to solve chemical problems. Techniques to be addressed in the course include molecular mechanics, semi-empirical, and ab initio methods, as well as how to analyze a chemical problem so as to choose the computational method best suited to an efficient solution given the constraints of local computational power and clock time. To successfully initiate such a course, two computer workstations (Silicon Graphics IRIS Indigo workstations or equivalent) and an up-grade in memory to an existing Indigo workstation will be purchased. In addition, a site license for the X-windows modification of the program Spartan (which includes molecular mechanics, semi-empirical, and ab initio modules) so as to allow the efficient use of the workstations through the existing College-funded computer laboratory, will also be obtained.