Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, Møller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms.

中文翻译：

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道尔顿量子化学程序系统。

Dalton 是一个强大的通用程序系统，用于研究 Hartree-Fock、Kohn-Sham、多构型自洽场、Møller-Plesset、构型相互作用和耦合簇理论水平的分子电子结构。除了总能量外，还可以使用这些电子结构模型计算各种分子特性。分子梯度和 Hessian 可用于几何优化、分子动力学和振动研究，而磁共振和光学活动可以以规范原点不变的方式进行研究。频率相关的分子特性可以使用线性、二次和三次响应理论计算。大量的单线态和三线态微扰算子可用于研究单光子、双光子和三光子过程。可以使用各种介电介质和量子力学/分子力学模型来包括环境效应。可以使用线性缩放和大规模并行算法来研究大分子。Dalton 从 http://www.daltonprogram.org 免费分发，用于许多 UNIX 平台。