On going developments of hardware and software are changing computational spectroscopy from a strongly specialized research area to a general tool in the inventory of most researchers. Increased interactions between experimentally-oriented users and theoretically-oriented developers of new methods and models would result in more robust, flexible and reliable tools and studies for the systems of increasing complexity, which are of current scientific and technological interest. This is the philosophy behind this review, which presents the development of a so-called virtual multi-frequency spectrometer (VMS) including state-of-the-art approaches in a user-friendly frame. The current status of the VMS tool will be illustrated by a number of case studies with special reference to infrared and UV-vis regions of the electro-magnetic spectrum including also chiral spectroscopies. Only the basic theoretical background will be provided avoiding explicit equations as far as possible, and pointing out the most recent advancements beyond the standard rigid-rotor harmonic-oscillator model coupled to vertical electronic excitation energies.

中文翻译：

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虚拟多频光谱仪：光谱学的新范例。

硬件和软件的持续发展正在将计算光谱学从一个高度专业化的研究领域转变为大多数研究人员库存中的通用工具。以实验为导向的用户和以理论为导向的新方法和模型的开发人员之间的互动增加，将为日益复杂的系统带来更强大、更灵活和更可靠的工具和研究，这些系统具有当前的科学和技术兴趣。这就是本次审查背后的理念，它介绍了所谓的虚拟多频谱仪 (VMS) 的开发，包括在用户友好框架中的最先进方法。VMS 工具的当前状态将通过一些案例研究来说明，这些案例研究特别涉及电磁光谱的红外和紫外可见区域，包括手性光谱。仅提供基本的理论背景，尽可能避免使用显式方程，并指出标准刚性转子谐波振荡器模型与垂直电子激励能量耦合之外的最新进展。