AI 中文总结
该研究介绍了在量子化学程序包CFOUR中，将Cholesky分解应用于CASSCF、耦合簇等多种计算场景及磁性质计算等的相关开发，以加速分子能量与性质的高级计算。
AI 中文摘要
本文概述了我们利用Cholesky分解（CD）加速分子能量与性质的高级计算所做的工作，介绍了量子化学程序包CFOUR中的相关开发，重点包括：（a）CD在完全活性空间自洽场（CASSCF）和耦合簇（CC）计算中的应用；（b）基于CD的解析CC梯度的实现；（c）结合显式依赖磁场的基函数（即规范包含原子轨道，GIAOs），利用CD高效计算磁性质（NMR屏蔽常数和磁化率）；（d）利用CD高效计算CASSCF响应性质；（e）CD在二分量及四分量相对论计算中的应用；（f）结合GIAOs与CD对有限磁场中的分子进行计算。最后对CFOUR程序包的未来发展进行了展望。
英文摘要
An overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding developments in the CFOUR quantum-chemical package with a focus on (a) the use of CD in complete-active space self-consistent-field (CASSCF) and coupled- cluster (CC) computations, (b) the implementation of analytic CC gradients using CD, (c) the efficient calculation of magnetic properties (NMR shieldings and magnetizabili- ties) using CD when carried out with explicit magnetic-field dependent basis functions, i.e., the so-called gauge-including atomic orbitals (GIAOs), (d) the efficient computa- tion of CASSCF response properties using CD, (e) the use of CD in relativistic two- and four-component computations, as well as (f) computations for molecules in finite magnetic fields using GIAOs together with CD. An outlook on future developments concerning the CFOUR package is given.
