Corpus ID: 218502276

Analytic gradients for spin multiplets in natural orbital functional theory

@article{Mitxelena2020AnalyticGF,
  title={Analytic gradients for spin multiplets in natural orbital functional theory},
  author={Ion Mitxelena and Mario Piris},
  journal={arXiv: Chemical Physics},
  year={2020}
}
  • Ion Mitxelena, Mario Piris
  • Published 2020
  • Chemistry, Physics
  • arXiv: Chemical Physics
  • Analytic energy gradients with respect to nuclear motion are derived for non-singlet compounds in the natural orbital functional theory. We exploit the formulation for multiplets in order to obtain a simple formula valid for any many-electron system in its ground mixed state with a total spin S and all possible spin projection Sz values. We demonstrate that the analytic gradients can be obtained without resorting to linear response theory or involving iterative procedures. It is required a… CONTINUE READING

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