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

DOI10.1016/J.CPC.2009.01.006MaRDI QIDQ603271zbMATH OpenOpenAlexFDO

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

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)

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Cited in

(4)

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

Describes a project that uses

Uses Software

• GAMESS
• Eiffel
• GAUSSIAN

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