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. 2025 Jan 30;46(3):e70017.
doi: 10.1002/jcc.70017.

Qcforever2: Advanced Automation of Quantum Chemistry Computations

Masato Sumita  1 , Kei Terayama  1   2   3 , Shoichi Ishida  2 , Kensuke Suga  4   5 , Shohei Saito  5 , Koji Tsuda  1   6   7
Affiliations

Qcforever2: Advanced Automation of Quantum Chemistry Computations

Masato Sumita et al. J Comput Chem. .

Abstract

QCforever is a wrapper designed to automatically and simultaneously calculate various physical quantities using quantum chemical (QC) calculation software for blackbox optimization in chemical space. We have updated it to QCforever2 to search the conformation and optimize density functional parameters for a more accurate and reliable evaluation of an input molecule. In blackbox optimization, QCforever2 can work as compactly arranged surrogate models for costly chemical experiments. QCforever2 is the future of QC calculations and would be a good companion for chemical laboratories, providing more reliable search and exploitation in the chemical space.

Keywords: Bayesian optimization; conformation search; range separated parameter; spin multiplicity.

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References

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