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MPQC | The Massively Parallel Quantum Chemistry (MPQC) platform is a research package for ab initio simulation of the electronic structure of molecules and periodic solids, with primary focus on many-body electronic structure methods, such as coupled-cluster.

📖 资源简介

大规模并行量子化学(MPQC)平台是用于分子和周期性固体电子结构从头算模拟的研究软件包,主要侧重于多体电子结构方法,例如耦合簇方法。