Computational chemistry needs to be sustainable too, say researchers

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This article discusses the call from computational chemists for a sustainable software ecosystem in the face of evolving computational technologies. As computing power increases, so does the potential to explore complex chemical processes. However, the transition to large-scale and quantum systems presents new challenges, such as the need for integrated software that can operate across different platforms. The concept of sustainable software is introduced, emphasizing collaboration and standardization among different software packages to address increasingly complex questions in chemistry. This collaborative approach is crucial for leveraging the full potential of emerging computing resources and advancing computational chemistry:

Computational chemistry needs to be sustainable too, say researchers