Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding Based Equation-of-Motion Coupled-Cluster Method

This data includes the HF-optimized orbitals, coupled cluster amplitudes (T1, T2), and EOM-CCSD left and right eigenvectors at the CC-PCVDZ basis set. It can be used to reproduce the data for "Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding Based Equation-of-Motion Coupled-Cluster Method."

本数据集包含经哈特里-福克（HF）优化的轨道、耦合簇（coupled cluster）振幅（T1、T2），以及在CC-PCVDZ基组下的运动方程耦合簇单双激发（EOM-CCSD）左右本征向量。本数据集可用于复现论文《核心结合能计算：基于量子嵌入的运动方程耦合簇方法的可扩展方案》中的相关数据。