Accurate Quantum Chemical Calculations with Explicitly Correlated Basis Functions

在理论和计算程序中获得此补助金， 化学部，教授Szalewicz将开发新的 这些方法可以准确预测分子 性质，并将这些方法应用于小分子， 化学兴趣 PI将采用一组高斯型双子基， 将明确包含电子间距离。这 基础设置将在高层次的框架内使用许多 体微扰和耦合团簇方法。述的方法 将应用于双原子和多中心分子 含有多达约20个电子。具体问题 将研究光谱学和结构化学。

With this grant in the Theoretical and Computational Program in the Chemistry Division, Professor Szalewicz will develop new methods which allow the accurate prediction of molecular properties and apply these methods to small molecules of chemical interest. The PI will employ a basis set of Gaussian type geminals which will explicitly contain the interelectronic distance. This basis set will be used within the framework of high-level many body perturbational and coupled cluster methods. The method will be applied to diatomic and multi-center molecules containing up to about twenty electrons. Specific problems in spectroscopy and structural chemistry will be investigated.