Improving Quantum Chemistry Calculations

描述(由申请人提供)：我们建议扩展 我们的商业量子化学计划Q-Chem，可以有效地治疗 含有过渡金属的分子。这一增强的能力将提供 Q-Chem的最终用户能够准确地对复杂分子进行建模，如 作为具有工业重要性的蛋白质、酶和催化剂。虽然不同凡响 在过去的几年里，在精确的建模方面取得了进展 含过渡金属的体系，实现的当前数值方法 SCF在这些系统中的融合充其量也是有问题的，导致 执行时间，或者在某些情况下，完全找不到解决方案。 然而，Q-Chem开发的一种新的计算技术已被证明 利用已知的SCF显著提高有机分子的聚合性 收敛问题。我们建议将此方法修改为用于转换 金属。我们的目标是实现与已实现的相同的稳健的SCF融合 对于大多数有机分子，从而大大提高了生产率和 扩展科学家研究酶和蛋白质等分子的能力 工业催化剂。在第一阶段，我们的努力将是进一步扩大 Q-Chem在分子生物学领域的能力。这项建议旨在 改进含有以下物质的分子体系的量子化学处理 过渡金属。过渡金属元素是天然的必需元素 生物过程。这项研究开发的技术将使 对那些难以使用 当前的方法，因此增加了对 计算建模。 建议的商业应用： 过渡金属元素在生物系统中起着至关重要的作用。该项目的成功将提高过渡金属络合物的建模性能，并使现有算法失败的系统的建模成为可能。由此产生的工作将通过我们的商业软件Q-Chem提供给健康行业和大学的研究人员。

DESCRIPTION (provided by applicant): We propose to extend the functionality of our commercial quantum chemistry program, Q-Chem, to effectively treat molecules containing transition metals. This enhanced capability will provide Q-Chem's end-users with the ability to accurately model complex molecules such as proteins, enzymes, and catalysts of industrial importance. While remarkable progress has been made over the last several years in the accurate modeling of systems containing transition metals, current numerical methods for achieving SCF convergence in these systems are problematic at best, resulting in long execution times or, in some cases, complete failure to find a solution. However, a novel computational technique developed at Q-Chem has been shown to dramatically improve convergence for organic molecules with known SCF convergence problems. We propose to adapt this method for use with transition metals. Our goal is to achieve the same robust SCF convergence that is realized for most organic molecules, thereby greatly increasing productivity and extending the capability of scientists to study molecules such as enzymes and industrial catalysts. During Phase (I, our efforts will be to further extend Q-Chem's capability in the molecular biology arena. This proposal seeks to improve the quantum chemical treatment of molecular systems containing transition metals. Transition metal elements are essential to natural biological processes. The technology developed in this research will enable the computer modeling of those systems that are difficult to handle with the current methodologies and therefore increase of the applications of computational modeling. PROPOSED COMMERCIAL APPLICATION: Transition-metal elements play a vital role in biological systems. The success of this project will improve the performance of modeling of transition-metal complexes and making the modelings possible for the systems that current algorithms fail. The resulting work will be made available to researchers in health industry and universities through our commercial software Q-Chem.