Gmat. A software tool for the computation of the rovibrational G matrix

DOI10.1016/J.CPC.2009.01.006zbMATH Open1198.81012OpenAlexW2092981117MaRDI QIDQ603271FDOQ603271

Authors: María Eugenia Castro, Alfonso Niño, Camelia Muñoz-Caro 

Publication date: 6 November 2010

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2009.01.006

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zbMATH Keywords

object-oriented programmingprincipal inertia axesrovibrational \(G\) matrixvibrational coordinates

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to biology (92-04) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Cited In (4)

• Heuristic computation of the rovibrational \(\mathbf {G}\) matrix in optimized molecule-fixed axes. \texttt{Gmat 2.1}
• A metaheuristic approach to the optimal definition of molecule-fixed axes in rovibrational Hamiltonians
• Gmat
• FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions

Uses Software

• GAMESS
• Eiffel
• GAUSSIAN

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