本项目致力于发展用于电子相关等方法的低标度量子化学软件，为大分子和凝聚相体系的计算提供有效的工具。在电子相关方法方面，主要拟基于我们前期的分子中的簇(cluster-in-molecule, CIM)方法，发展自主的并行的MP2, CCSD和CCSD(T)程序，以用于CIM单个分子簇在节点内的精细化并行。进一步发展CIM-MP2能量一阶解析导数的计算程序，以用于CIM-MP2几何构型优化。此外，我们还拟基于在周期性边界条件(PBC)下的普适的基于能量的分块(generalized energy-based fragmentation, GEBF)方法，实现PBC-GEBF-QM/MM分子动力学模拟程序，用于生物体系等在溶液中的动力学模拟。最后，进一步发展和完善我们的低标度量子化学软件，实现在超级服务器上的大规模分布式并行计算，以推广应用于复杂体系的计算模拟。

The project aims to develop low scaling quantum chemistry software for electron correlation methods and etc., which is expected to provide an effective tools for large molecules and condensed-phase systems. For the electron correlation methods, we will develop our independent parallel MP2, CCSD, and CCSD(T) programs based on our cluster-in-molecule (CIM) approach. We wantto realize the refined parallelism for each CIM molecular cluster. Then, we will implement the computational program for the analytic first-order energy derivative of CIM, which is expected to employed for the geometry optimization at CIM-MP2 level. Next, with the frame of generalized energy-based fragmentation under the periodic boundary conditions (PBC-GEBF), we will develop molecular dynamics program for PBC-GEBF-QM/MM, which is expected to be used for the simulations of biological systems in solutions. Finally, we will further develop and refine our low scaling quantum chemistry software for massive distributed parallelization in supercomputing servers. We will promote the software to be applied to computations and simulations of complex systems.