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Improving half-projected spin-contaminated wave functions by multi-configuration perturbation theory

Zsuzsanna É Mihálka1, Ágnes Szabados2, Péter R Surján2

  • 1Laboratory of Theoretical Chemistry, Institute of Chemistry, Faculty of Science, and George Hevesy Doctoral School of Chemistry, ELTE Eötvös Loránd University, H-1518 Budapest 112, P.O. Box 32, Budapest, Hungary.

The Journal of Chemical Physics
|July 9, 2021
PubMed

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