MQCT 2024: A program for calculations of inelastic scattering of two molecules (new version announcement)

Published: 17 October 2023| Version 2 | DOI: 10.17632/sg36r35njz.2


This is a revised and updated version of the package MQCT. The package includes routines for the calculations of ro-vibrational state-to-state transition cross sections for molecule + molecule collisions, using the mixed quantum/classical theory approach. One important addition to the package is an efficient and accurate adiabatic-trajectory approximation method (AT-MQCT), which enables calculations for larger and more complex molecules. An efficient parallel IO is implemented for state-to-state transition matrix, which now permits to handle very large matrixes, but also helps to truncate these matrixes by neglecting insignificant matrix elements and to balance the load on different CPUs during the matrix calculations and during the trajectory propagation. A stable recursive approach is added for computation of Wigner 3j-symbols, which expands the range of rotational states of molecules up to j∼ 100. Examples of input files are provided for all ten system types covered by the package, along with updated user manual.



Computational Physics, Molecular Collision, Scattering, Quantum Theory, Collisional