New Developments in Coupled Cluster Theory and Applications

在理论和计算程序中获得了这笔赠款， 化学部，教授Scuseria将开发新的 耦合团簇微扰的应用算法 分子电子结构的研究。这 理论将有助于理解化学键 在过渡金属二聚体中， 乙炔 将开展四个研究项目。(1)制定 和执行分析能源梯度能力 在开壳耦合簇方法中。(2)的 实现全耦合集群方法，包括 所有单、双、三、四重激励。(3)一 解的耦合集群方程，试图 将三重激发的效果直接转移到 单激励和双激励振幅。(4)的制剂 耦合团簇理论 Hartree-Fock-Bogoliubov参考状态作为替代 传统的多参考方法。

With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Scuseria will develop new algorithms for the application of coupled-cluster perturbation theory to the study of molecular electronic structure. This theory will be instrumental in understanding chemical bonding in transition metal dimers, hydrides and the C-H bond of acetylene. Four research projects will be carried out. (1) The formulation and implementation of an analytical energy gradient capacity within the open shell coupled-cluster method. (2) The implementation of a full coupled-cluster method that includes all single, double, triple and quadruple excitations. (3) A solution of the coupled-cluster equations that attempts to transfer the effect of triple excitations directly onto the single and double excitation amplitudes. (4) A formulation of the coupled-cluster theory in terms of the Hartree-Fock-Bogoliubov reference state as an alternate to the conventional multi-reference approach.