Vibrational Eigenstate Codes for Massively Parallel Architecture Supercomputers

Hayes 9405161该项目的研究重点是获得开壳层货车德瓦耳斯团簇如X-OH、X-SH和X-CdCH 3的分子光谱的准确预测，其中X可能是Ne、Ar。或者在某些情况下是其它稀有气体原子之一。 本研究的目标是调查是否这种基本的方法，这是非常有效的MPP环境中的二维应用程序，可以扩展到分子系统的额外的自由度。

Hayes 9405161 The proposal research will focus on obtaining accurate predictions of the molecular spectra of open-shell van der Waals clusters such as X-OH, X-SH and X-CdCH3, where X may be Ne, Ar. or in some cases one of the other rare gas atoms. The goal of this research is to investigate whether this basic approach, which is very efficient in an MPP environment for two-dimensional applications, can be extended to molecular systems with additional degrees of freedom.