Abstract A program named MQCT is developed for calculations of rotationally and vibrationally inelastic scattering of molecules using the mixed quantum/classical theory approach. Calculations of collisions between two general asymmetric top rotors are now possible, which is a feature unavailable in other existing codes. Vibrational states of diatomic molecules can also be included in the basis set expansion, to carry out calculations of ro-vibrational excitation and quenching. Minimal input for the code assumes several defaults and is very simple, easy to set-up and run by non-experts. Multiple options, available for expert calculations, are listed in the Supplemental Information. The code is parallel and takes advantage of intrinsic massive parallelism of the mixed quantum/classical approach. A Monte-Carlo sampling procedure, implemented as option in the code, enables calculations for complicated systems with many internal states and large number of partial scattering waves. The coupled-states approximation is also implemented as an option. Integral and differential cross sections can be computed for the elastic channel. Rotational symmetry of each molecule, as well as permutation symmetry of two collision partners, are implemented. Potential energy surfaces for H 2 O + He, H 2 O + H 2 , and H 2 O + H 2 O are included in the code. Example input files are also provided for these systems. Program summary Program title: MQCT Program files doi: http://dx.doi.org/10.17632/sg36r35njz.1 Licensing provisions: GNU GPL v3.0 Programming language: FORTRAN Supplementary material: MQCT user guide Nature of problem: Calculations of rotationally and vibrationally inelastic scattering of two molecules, with possible applications in astrophysics and atmospheric chemistry. Solution method: Mixed quantum/classical theory (MQCT) approach Additional comments: This code can be used to simulate a collision of two asymmetric top rotors, such as H 2 O + H 2 O.

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MQCT。二、用于计算两个分子的非弹性散射的用户就绪程序

摘要 开发了一个名为 MQCT 的程序，用于使用混合量子/经典理论方法计算分子的旋转和振动非弹性散射。现在可以计算两个一般不对称顶部转子之间的碰撞，这是其他现有代码中不可用的功能。双原子分子的振动状态也可以包含在基组展开中，以进行旋转振动激发和猝灭的计算。代码的最小输入假设有几个默认值，并且非常简单，易于非专家设置和运行。可用于专家计算的多个选项列在补充信息中。该代码是并行的，并利用了混合量子/经典方法的内在大规模并行性。蒙特卡罗采样程序，作为代码中的选项实现，可以计算具有许多内部状态和大量部分散射波的复杂系统。耦合状态近似也作为一种选择来实现。可以计算弹性通道的积分截面和微分截面。实现了每个分子的旋转对称性以及两个碰撞伙伴的置换对称性。代码中包含 H 2 O + He、H 2 O + H 2 和 H 2 O + H 2 O 的势能面。还为这些系统提供了示例输入文件。程序概要 程序名称：MQCT 程序文件 doi：http://dx.doi.org/10.17632/sg36r35njz.1 许可条款：GNU GPL v3.0 编程语言：FORTRAN 补充材料：MQCT 用户指南 问题性质：计算两个分子的旋转和振动非弹性散射，可能在天体物理学和大气化学中应用。求解方法：混合量子/经典理论 (MQCT) 方法 补充说明：此代码可用于模拟两个不对称顶部转子的碰撞，例如 H 2 O + H 2 O。