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Garnier, Romain, Odunlami, Marc, Le Bris, Vincent, Bégué, Didier, Baraille, Isabelle, Coulaud, Olivier (2016) Adaptive vibrational configuration interaction (A-VCI):A posteriorierror estimation to efficiently compute anharmonic IR spectra. The Journal of Chemical Physics, 144 (20). 204123pp. doi:10.1063/1.4952414

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Reference TypeJournal (article/letter/editorial)
TitleAdaptive vibrational configuration interaction (A-VCI):A posteriorierror estimation to efficiently compute anharmonic IR spectra
JournalThe Journal of Chemical Physics
AuthorsGarnier, RomainAuthor
Odunlami, MarcAuthor
Le Bris, VincentAuthor
Bégué, DidierAuthor
Baraille, IsabelleAuthor
Coulaud, OlivierAuthor
Year2016 (May 28)Volume144
Issue20
PublisherAIP Publishing
DOIdoi:10.1063/1.4952414Search in ResearchGate
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Mindat Ref. ID2384802Long-form Identifiermindat:1:5:2384802:3
GUID0
Full ReferenceGarnier, Romain, Odunlami, Marc, Le Bris, Vincent, Bégué, Didier, Baraille, Isabelle, Coulaud, Olivier (2016) Adaptive vibrational configuration interaction (A-VCI):A posteriorierror estimation to efficiently compute anharmonic IR spectra. The Journal of Chemical Physics, 144 (20). 204123pp. doi:10.1063/1.4952414
Plain TextGarnier, Romain, Odunlami, Marc, Le Bris, Vincent, Bégué, Didier, Baraille, Isabelle, Coulaud, Olivier (2016) Adaptive vibrational configuration interaction (A-VCI):A posteriorierror estimation to efficiently compute anharmonic IR spectra. The Journal of Chemical Physics, 144 (20). 204123pp. doi:10.1063/1.4952414
In(2016, May) The Journal of Chemical Physics Vol. 144 (20) AIP Publishing

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Odunlami, Marc, Le Bris, Vincent, Bégué, Didier, Baraille, Isabelle, Coulaud, Olivier (2017) A-VCI: A flexible method to efficiently compute vibrational spectra. The Journal of Chemical Physics, 146 (21). 214108pp. doi:10.1063/1.4984266
Le Bris, Vincent, Odunlami, Marc, Bégué, Didier, Baraille, Isabelle, Coulaud, Olivier (2020) Using computed infrared intensities for the reduction of vibrational configuration interaction bases. Physical Chemistry Chemical Physics, 22 (13) 7021-7030 doi:10.1039/d0cp00593b
Bégué, Didier, Baraille, Isabelle, Andersen, Heidi Gade, Wentrup, Curt (2013) Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations. The Journal of Chemical Physics, 139 (16). 164314pp. doi:10.1063/1.4826647
Marchal, Rémi, Bégué, Didier, Pouchan, Claude, Guillemin, Jean-Claude, Benidar, Abdessamad (2009) Vibrational spectra of vinylarsine: A joint IR experimental and anharmonic theoretical study. Chemical Physics Letters, 480. 31-36 doi:10.1016/j.cplett.2009.08.048
Bégué, Didier, Gohaud, Neil, Pouchan, Claude, Cassam-Chenaï, Patrick, Liévin, Jacques (2007) A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: Ethylene oxide. The Journal of Chemical Physics, 127 (16). 164115pp. doi:10.1063/1.2795711
Bégué, D., Baraille, I., Garrain, P. A., Dargelos, A., Tassaing, T. (2010) Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters. The Journal of Chemical Physics, 133 (3). 34102pp. doi:10.1063/1.3457482
Pouchan, Claude, Aouni, Maroane, Bégué, Didier (2001) Ab initio determination of the anharmonic vibrational spectra of P2O in the region 200–2000 cm−1. Chemical Physics Letters, 334. 352-356 doi:10.1016/s0009-2614(00)01475-5
Panek, Paweł T., Hoeske, Adrian A., Jacob, Christoph R. (2019) On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction. The Journal of Chemical Physics, 150 (5). 54107pp. doi:10.1063/1.5083186
Benidar, Abdessamad, Guillemin, Jean-Claude, Bégué, Didier, Pouchan, Claude (2007) Vibrational Spectra of Cyclopentadienylphosphine:  Infrared and Theoretical Studies from DFT Anharmonic Potentials. The Journal of Physical Chemistry A, 111 (43). 10961-10968 doi:10.1021/jp074244i
Guille, Émilie, Vallverdu, Germain, Tison, Yann, Bégué, Didier, Baraille, Isabelle (2015) Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra. The Journal of Physical Chemistry C, 119 (41). 23379-23387 doi:10.1021/acs.jpcc.5b08427
Tassaing, T., Garrain, P. A., Bégué, D., Baraille, I. (2010) On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data. The Journal of Chemical Physics, 133 (3). 34103pp. doi:10.1063/1.3457483
 
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