Heuristic computation of the rovibrational \(\mathbf {G}\) matrix in optimized molecule-fixed axes. \texttt{Gmat 2.1}

DOI10.1016/j.cpc.2010.04.016zbMath1219.81271OpenAlexW2064449639MaRDI QIDQ547063

Alfonso Niño, Camelia Muñoz-Caro, María Eugenia Castro

Publication date: 30 June 2011

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2010.04.016

zbMATH Keywords

rotation matrixoptimal Euler anglesrovibrational \(\mathbf {G}\) matrixunambiguous molecule-fixed axes

Mathematics Subject Classification ID

Uses Software

• Gmat
• GAUSSIAN

Cites Work

• Optimization by Simulated Annealing
• Gmat. A software tool for the computation of the rovibrational \(G\) matrix
• A metaheuristic approach to the optimal definition of molecule-fixed axes in rovibrational Hamiltonians
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