Turbomole
Turbomole
复制标题
DOI：
10.1002/wcms.1162
复制
发表时间：
2014-03-01
影响因子：
11.4
通讯作者：
Weigend, Florian
中科院分区：
文献类型：
--
作者：
Furche, Filipp;Ahlrichs, Reinhart;Weigend, Florian
透波莫尔是一个高度优化的软件包，用于分子、团簇和周期固体的大规模量子化学模拟。透波莫尔使用高斯基组，专注于具有优异性价比的预测电子结构方法，如(依赖于时间的)密度泛函理论(TDDFT)、二阶Moller-Plesset理论和显式关联耦合团簇(CC)方法。这些方法与超高效和数值稳定的算法相结合，如积分-直接和拉普拉斯变换方法、恒等式分辨率、成对自然轨道、快速多极和低阶标度技术。除了能量和结构，从电子基态和激发态的分析能量导数中还可以获得各种光学、电学和磁学性质。最近增加的包括在随机相近似下的后Kohn-Sham计算，周期计算，自旋-轨道耦合，显式关联的CC单态二重和微扰三重方法，CC单态双态激发能，以及非绝热分子动力学的TDDFT模拟。还提供专用图形用户界面和用户支持网络。(C)2013 John Wiley&Sons，Ltd.
Turbomole is a highly optimized software package for large-scale quantum chemical simulations of molecules, clusters, and periodic solids. Turbomole uses Gaussian basis sets and specializes on predictive electronic structure methods with excellent cost to performance characteristics, such as (time-dependent) density functional theory (TDDFT), second-order MOller-Plesset theory, and explicitly correlated coupled cluster (CC) methods. These methods are combined with ultraefficient and numerically stable algorithms such as integral-direct and Laplace transform methods, resolution-of-the-identity, pair natural orbitals, fast multipole, and low-order scaling techniques. Apart from energies and structures, a variety of optical, electric, and magnetic properties are accessible from analytical energy derivatives for electronic ground and excited states. Recent additions include post-Kohn-Sham calculations within the random phase approximation, periodic calculations, spin-orbit couplings, explicitly correlated CC singles doubles and perturbative triples methods, CC singles doubles excitation energies, and nonadiabatic molecular dynamics simulations using TDDFT. A dedicated graphical user interface and a user support network are also available. (C) 2013 John Wiley & Sons, Ltd.