Forte: A suite of advanced multireference quantum chemistry methods

Evangelista, Francesco A.; Li, Chenyang; Verma, Prakash; Hannon, Kevin P.; Schriber, Jeffrey B.; Zhang, Tianyuan; Cai, Chenxi; Wang, Shuhe; He, Nan; Stair, Nicholas H.; Huang, Meng; Huang, Renke; Misiewicz, Jonathon P.; Li, Shuhang; Marin, Kevin; Zhao, Zijun; Burns, Lori A.

doi:10.1063/5.0216512

DOE OSTI · 2544435

Forte: A suite of advanced multireference quantum chemistry methods

Evangelista, Francesco A.·Li, Chenyang·Verma, Prakash·Hannon, Kevin P.·Schriber, Jeffrey B.·Zhang, Tianyuan·Cai, Chenxi·Wang, Shuhe·He, Nan·Stair, Nicholas H.·Huang, Meng·Huang, Renke·Misiewicz, Jonathon P.·Li, Shuhang·Marin, Kevin·Zhao, Zijun·Burns, Lori A.

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Abstract

Software development plays a critical role in advancing quantum chemistry, enabling the exploration of new fundamental theoretical ideas and modeling systems of ever-increasing complexity. In the past decade, the availability of quantum chemistry packages that use modular designs and provide application programming interfaces (APIs) has enabled the creation of specialized software plugins, enhancing the capabilities of the original codes. Here, the availability of well-documented APIs is particularly beneficial in the context of academic scientific software development because it reduces the entry barrier for new developers and shields them from the complexities of large software projects.

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Evangelista, Francesco A., Li, Chenyang, Verma, Prakash, Hannon, Kevin P., Schriber, Jeffrey B., Zhang, Tianyuan, Cai, Chenxi, Wang, Shuhe, He, Nan, Stair, Nicholas H., Huang, Meng, Huang, Renke, Misiewicz, Jonathon P., Li, Shuhang, Marin, Kevin, Zhao, Zijun, Burns, Lori A.. 2024-08-12. Forte: A suite of advanced multireference quantum chemistry methods. https://doi.org/10.1063/5.0216512

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