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

该项目将提高量子化学计算的能力，以预测涉及过渡金属的许多重要的化学，生物和材料过程。目前，量子化学软件在这项任务中受到配位场理论和无机化学其他基本概念的集成不足的阻碍。在这个SBIR项目中，Schrodinger，Inc.将改进其电子结构软件包PS-GVB，使用户能够将他们对有机金属体系的化学直觉结合起来，并对非用户指定的电子性质进行自动化、智能化的选择。该软件将考虑配体场，氧化态，配体上的形式电荷以及金属的固有性质的影响，为从头计算或密度泛函理论（OFT）计算产生高质量的试验波函数。 在第二阶段，Schrodinger，Inc.将通过将方法纳入专家系统图形用户界面，使第一阶段开发的技术可供非专家用户使用。该软件将允许用户对有机金属络合物的特定电子状态的选择进行全面的图形控制。这种灵活性将使电子结构软件广泛用于含过渡金属体系的分子性质和激发态的研究。

This project will advance the ability of quantum chemistry calculations to predict many important chemical, biological, and materials processes involving transition metals. Currently, quantum chemistry software is hampered in this task by a poor integration of ligand field theory and other basic concepts of inorganic chemistry. In this SBIR project, Schrodinger, Inc. will improve its electronic structure software package, PS-GVB, to allow users to incorporate their chemical intuition about organometallic systems and to make automated, intelligent selections of electronic properties that are not userspecified. The software will account for the effects of ligand fields, oxidation states, formal charges on ligands, and intrinsic properties of metals, producing a high-quality trial wavefunction for ab initio or density functional theory (OFT) calculations. In Phase II, Schrodinger, Inc. will make the technologies developed in Phase I available to non-expert users by incorporating the methods into an expert system graphical user interface. The software will allow the user full graphical control over the selection of specific electronic states of organometallic complexes. This flexibility will make electronic structure software widely useful for studies of molecular properties and excited states of systems containing transition metals.