FCclasses3: Vibrationally-resolved spectra simulated at the edge of the harmonic approximation,Journal of Computational Chemistry

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FCclasses3: Vibrationally-resolved spectra simulated at the edge of the harmonic approximation
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-11-15 , DOI: 10.1002/jcc.27027
Javier Cerezo _{1,

2} , Fabrizio Santoro ₂

Affiliation

We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and nonradiative rates, based on the harmonic approximation. Key new features are: implementation of the full family of vertical and adiabatic harmonic models, vibrational analysis in curvilinear coordinates, extension to several electronic spectroscopies and implementation of time-dependent approaches. The use of curvilinear valence internal coordinates allows the adoption of quadratic model potential energy surfaces (PES) of the initial and final states expanded at arbitrary configurations. Moreover, the implementation of suitable projectors provides a robust framework for defining reduced-dimensionality models by sorting flexible coordinates out of the harmonic subset, so that they can then be treated at anharmonic level, or with mixed quantum classical approaches. A set of tools to facilitate input preparation and output analysis is also provided. We show the program at work in the simulation of different spectra (one and two-photon absorption, emission and resonance Raman) and internal conversion rate of a typical rigid molecule, anthracene. Then, we focus on absorption and emission spectra of a series of flexible polyphenyl molecules, highlighting the relevance of some of the newly implemented features. The code is freely available at http://www.iccom.cnr.it/en/fcclasses/.

中文翻译：

FCclasses3：在谐波近似边缘模拟的振动分辨谱

我们引入FCclasses3，这是一个基于谐波近似进行电子能谱和非辐射率振动模拟的代码。主要新功能包括：实现全系列垂直和绝热谐波模型、曲线坐标中的振动分析、扩展到多种电子光谱以及依赖时间的方法的实现。曲线价内坐标的使用允许采用在任意配置下扩展的初始和最终状态的二次模型势能面（PES）。此外，合适的投影仪的实现提供了一个强大的框架，用于通过从调和子集中排序灵活坐标来定义降维模型，以便可以在非调和级别或使用混合量子经典方法来处理它们。还提供了一组促进输入准备和输出分析的工具。我们展示了该程序在模拟典型刚性分子蒽的不同光谱（一光子和二光子吸收、发射和共振拉曼）和内部转化率方面的工作情况。然后，我们重点关注一系列柔性聚苯分子的吸收和发射光谱，强调一些新实现的功能的相关性。该代码可在 http://www.iccom.cnr.it/en/fcclasses/ 上免费获取。

更新日期：2022-11-15

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