论文标题
ET 1.0：一个开源电子结构程序，重点是耦合群集和多级方法
eT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods
论文作者
论文摘要
ET程序是一个开源电子结构软件包，重点是耦合群集和多级方法。它包括针对CCS，CC2，CCSD和CC3的有效旋转适应地面和激发单线态的实现以及运动振荡器强度方程。此外，ET还提供了独特的功能，例如多级Hartree-Fock和Multilevel CC2，CCS和CCSD的实时传播以及有效的CC3振荡器强度。通过基于电子排斥积分有效的Cholesky分解算法的耦合群集代码，ET具有与使用密度拟合的代码相似的优势，但具有严格的误差控制。在这里，我们介绍了程序的主要功能，并通过示例计算来演示其性能。由于其可用性，性能和独特的功能，我们希望ET成为电子结构社区的宝贵资源。
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground and excited singlet states, as well as equation of motion oscillator strengths, for CCS, CC2, CCSD, and CC3. Furthermore, eT provides unique capabilities such as multilevel Hartree-Fock and multilevel CC2, real-time propagation for CCS and CCSD, and efficient CC3 oscillator strengths. With a coupled cluster code based on an efficient Cholesky decomposition algorithm for the electronic repulsion integrals, eT has similar advantages as codes using density fitting, but with strict error control. Here we present the main features of the program and demonstrate its performance through example calculations. Because of its availability, performance, and unique capabilities, we expect eT to become a valuable resource to the electronic structure community.
