Orthogonally constrained CASSCF framework: Newton-Raphson orbital optimization and nuclear gradients.

Delafosse L, Robert V, Yalouz S

DOI: 10.1063/5.0324860
Published: 2026 Jun 28
Container: The Journal of chemical physics
Publisher: Not recorded
Open access: unknown

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Cite this work

BibTeX

@article{allodium:10.1063/5.0324860,
  title = {Orthogonally constrained CASSCF framework: Newton-Raphson orbital optimization and nuclear gradients.},
  author = {Delafosse L and Robert V and Yalouz S},
  year = {2026},
  journal = {The Journal of chemical physics},
  doi = {10.1063/5.0324860},
  url = {https://doi.org/10.1063/5.0324860}
}

RIS

TY  - JOUR
TI  - Orthogonally constrained CASSCF framework: Newton-Raphson orbital optimization and nuclear gradients.
AU  - Delafosse L
AU  - Robert V
AU  - Yalouz S
PY  - 2026
JO  - The Journal of chemical physics
DO  - 10.1063/5.0324860
UR  - https://doi.org/10.1063/5.0324860
ER  -

APA

L, D., V, R., & S, Y. (2026). Orthogonally constrained CASSCF framework: Newton-Raphson orbital optimization and nuclear gradients.. The Journal of chemical physics. https://doi.org/10.1063/5.0324860

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pubmed · retrieved 2026-09-25T06:54:12.068Z