SBIR Phase II: Software for Fast and Accurate Calculations on Transition-Metal Systems

9801462林纳尔达这个小型企业创新研究第二阶段项目将为化学家、生物化学家和材料科学家开发用户友好和高效的软件，允许将量子化学方法常规应用于复杂的含金属系统，包括有机金属分子、过渡金属簇合物和含稀土金属的化合物。这个新颖的软件将把关于金属体系的化学规则和直觉纳入到初始猜测波函数中。正如该项目的第一阶段结果所表明的那样，改进的猜测将导致更可靠的收敛。这些新功能将使电子结构软件的专家和非专家用户在包含金属的系统上运行复杂的计算，包括计算激发态，变得容易、实用和化学上直观。每一项新功能都将实现智能自动化，生成的任何信息都将以轨道能量图等对化学家友好的格式显示给用户。该计划还将对研究人员要求的变化做出反应。该软件承诺的自动化、用户控制和量子化学精度的结合将是对现有程序的重大进步。这项提议中描述的具有过渡金属体系先进能力的量子化学计划将使许多工业感兴趣的问题迅速取得进展，特别是对均相和多相催化的研究。

9801462 Ringnalda This Small Business Innovation Research (SBIR) Phase II project will develop user-friendly and highly effective software for chemists, biochemists, and materials scientists that will allow routine application of quantum chemical methods to complex metal-containing systems, including organometallic molecules, transition metal clusters, and compounds containing rare earth metals. This novel software will incorporate chemical rules and intuition about metal-containing systems into the initial guess wavefunction. As the Phase I results for this project demonstrate, the improved guess will lead to far more reliable convergence. These new features will make it easy, practical, and chemically intuitive for expert and non-expert users of electronic structure software to run complicated calculations on metal-containing systems, including computation of excited states. Each new feature will be intelligently automated, and any information generated will be shown to the user in "chemist-friendly" formats such as orbital energy diagrams. The program will also be responsive to changes requested by the researcher. The combination of automation, user control, and quantum chemical accuracy promised by the software will be a major advance over existing programs. A quantum chemical program with the advanced capabilities for transition metal systems described in this proposal would allow rapid progress on many problems of industrial interest, particularly studies of' homogeneous and heterogeneous catalysis.