What question did this study set out to answer?

The aim is to summarize the history and evolution of MNDO-based methods in computational chemistry.

March 15, 2026Open Access

Computational chemistry methods based on MNDO and tools for improving their accuracy

Puntos clave

The aim is to summarize the history and evolution of MNDO-based methods in computational chemistry.
Provided a summary of MNDO approximation and its various forms over time.
Described mechanisms involved in developing current semiempirical methods.
Included supporting materials with files illustrating development procedures.
Highlighted continuous evolution of MNDO methods since 1977.
Identified key improvements in methods such as AM1 and PM3.
Indicated potential for future advancements in computational chemistry tools.

Resumen

Abstract Context Semiempirical computational methods based on the MNDO approximation have a long history. Since its release in 1977, the original MNDO method has evolved steadily, passing through several forms (AM1, PM3, etc.) up to the present. Each new form represented an improvement, and it is anticipated that the evolution will continue for many more years. Methods A summary of the history of MNDO-based methods will be given, followed by a description of the mechanisms involved in developing some of the current methods. To assist in this, a set of files illustrating the steps and procedures involved is provided in Supporting Material; hopefully these will be useful in facilitating the development of future methods.

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