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Qcforever2: Advanced Automation of Quantum Chemistry Computations

Masato Sumita1, Kei Terayama1,2,3, Shoichi Ishida2

  • 1RIKEN Center for Advanced Intelligence Project, Tokyo, Japan.

Journal of Computational Chemistry
|January 26, 2025
PubMed

Keywords:
Bayesian optimizationconformation searchrange separated parameterspin multiplicity

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