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Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra.
J Chem Phys. 2016 May 28;144(20):204123. doi: 10.1063/1.4952414.
J Chem Phys. 2016.
PMID: 27250295
A-VCI: A flexible method to efficiently compute vibrational spectra.
Odunlami M, Le Bris V, Bégué D, Baraille I, Coulaud O.
Odunlami M, et al. Among authors: coulaud o.
J Chem Phys. 2017 Jun 7;146(21):214108. doi: 10.1063/1.4984266.
J Chem Phys. 2017.
PMID: 28595393
Free PMC article.
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Using computed infrared intensities for the reduction of vibrational configuration interaction bases.
Le Bris V, Odunlami M, Bégué D, Baraille I, Coulaud O.
Le Bris V, et al. Among authors: coulaud o.
Phys Chem Chem Phys. 2020 Apr 6;22(13):7021-7030. doi: 10.1039/d0cp00593b.
Phys Chem Chem Phys. 2020.
PMID: 32191243
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A Parallel Iterative Method for Computing Molecular Absorption Spectra.
Koval P, Foerster D, Coulaud O.
Koval P, et al. Among authors: coulaud o.
J Chem Theory Comput. 2010 Sep 14;6(9):2654-68. doi: 10.1021/ct100280x. Epub 2010 Aug 17.
J Chem Theory Comput. 2010.
PMID: 26616067
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