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

这个小型企业创新研究（SBIR）二期项目将为化学家、生物化学家和材料科学家开发用户友好且高效的软件，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、过渡金属团簇和含稀土金属的化合物。这个新颖的软件将把化学规则和对含金属系统的直觉融入到最初的猜测波函数中。正如该项目的第一阶段结果所证明的那样，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业用户在含金属系统上运行复杂的计算，包括激发态的计算，变得简单、实用和化学直观。每一个新功能都是智能自动化的，任何生成的信息都将以“化学家友好”的格式显示给用户，比如轨道能量图。该程序还将响应研究人员要求的更改。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现有程序的重大进步。本提案中描述的具有过渡金属系统先进能力的量子化学程序将使许多工业感兴趣的问题取得快速进展，特别是“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.