Development of an incremental configuration-selective VCI program

应编写变分从头算程序，以便有效地计算针对最多20个原子的分子的精确非简谐振动光谱。该方法的关键部分是关联能的多体展开和展开的各个高阶项内的位形选择方案。这种方法允许令人尴尬的并行实现，从而支持使用现代多核体系结构。因此，比以前更大的系统(分子)可以以非常有效的方式进行计算。为展示新代码的性能及其在基于耦合团簇质量势能面的氨基硼烷中的应用而进行的基准计算总结了拟议的项目。

A variational ab initio program shall be written for the efficient calculation of accurate anharmonic vibrational spectra aiming at molecules of up to 20 atoms. The key ingredients of the proposed approach are a many-body expansion of the correlation energy and a configuration selection scheme within the individual high-order terms of the expansion. This approach allows for an embarrassingly parallel implementation and thus enables the use of modern many-core architectures. As a consequence larger systems (molecules) than before can be computed in a very efficient manner. Benchmark calculations for demonstrating the performance of the new code and its application to aminoboranes based on potential energy surfaces of coupled-cluster quality conclude the proposed project.