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Formanek, Martin, Sharkey, Keeper L., Kirnosov, Nikita, Adamowicz, Ludwik (2014) A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential. The Journal of Chemical Physics, 141 (15). 154103pp. doi:10.1063/1.4897634

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Reference TypeJournal (article/letter/editorial)
TitleA comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential
JournalThe Journal of Chemical Physics
AuthorsFormanek, MartinAuthor
Sharkey, Keeper L.Author
Kirnosov, NikitaAuthor
Adamowicz, LudwikAuthor
Year2014 (October 21)Volume141
Issue15
PublisherAIP Publishing
DOIdoi:10.1063/1.4897634Search in ResearchGate
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Mindat Ref. ID2371937Long-form Identifiermindat:1:5:2371937:8
GUID0
Full ReferenceFormanek, Martin, Sharkey, Keeper L., Kirnosov, Nikita, Adamowicz, Ludwik (2014) A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential. The Journal of Chemical Physics, 141 (15). 154103pp. doi:10.1063/1.4897634
Plain TextFormanek, Martin, Sharkey, Keeper L., Kirnosov, Nikita, Adamowicz, Ludwik (2014) A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential. The Journal of Chemical Physics, 141 (15). 154103pp. doi:10.1063/1.4897634
In(2014, October) The Journal of Chemical Physics Vol. 141 (15) AIP Publishing

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Kirnosov, Nikita, Sharkey, Keeper L., Adamowicz, Ludwik (2015) Para–ortho isomerization of H2+. Non-Born–Oppenheimer direct variational calculations with explicitly correlated all-particle Gaussian functions. Chemical Physics Letters, 621. 134-140 doi:10.1016/j.cplett.2014.12.060
Sharkey, Keeper L., Kirnosov, Nikita, Adamowicz, Ludwik (2013) Non-Born-Oppenheimer method for direct variational calculations of diatomic first excited rotational states using explicitly correlated all-particle Gaussian functions. Physical Review A, 88 (3). doi:10.1103/physreva.88.032513
Sharkey, Keeper L., Kirnosov, Nikita, Adamowicz, Ludwik (2015) Direct non-Born-Oppenheimer variational calculations of all bound vibrational states corresponding to the first rotational excitation of D2 performed with explicitly correlated all-particle Gaussian functions. The Journal of Chemical Physics, 142 (17). 174307pp. doi:10.1063/1.4919417
Sharkey, Keeper L., Kirnosov, N., Adamowicz, Ludwik (2013) An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N = 1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions. The Journal of Chemical Physics, 139 (16). 164119pp. doi:10.1063/1.4826450
Tung, Wei-Cheng, Pavanello, Michele, Sharkey, Keeper L., Kirnosov, Nikita, Adamowicz, Ludwik (2013) Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron. The Journal of Chemical Physics, 138 (12). 124101pp. doi:10.1063/1.4795094
Kirnosov, Nikita, Sharkey, Keeper L., Adamowicz, Ludwik (2015) Ortho–para nuclear-spin isomerization energies for all bound vibrational states of ditritium (T2) from non-Born–Oppenheimer variational calculations performed with explicitly correlated all-particle Gaussian functions. Chemical Physics Letters, 640. 61-67 doi:10.1016/j.cplett.2015.10.017
Kirnosov, Nikita, Sharkey, Keeper L., Adamowicz, Ludwik (2013) Charge asymmetry in rovibrationally excited HD+ determined using explicitly correlated all-particle Gaussian functions. The Journal of Chemical Physics, 139 (20). 204105pp. doi:10.1063/1.4834596
Sharkey, Keeper L., Kirnosov, Nikita, Adamowicz, Ludwik (2013) An algorithm for quantum mechanical finite-nuclear-mass variational calculations of atoms with L = 3 using all-electron explicitly correlated Gaussian basis functions. The Journal of Chemical Physics, 138 (10). 104107pp. doi:10.1063/1.4794192
Bubin, Sergiy, Pavanello, Michele, Tung, Wei-Cheng, Sharkey, Keeper L., Adamowicz, Ludwik (2013) Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians. Chemical Reviews, 113 (1) 36-79 doi:10.1021/cr200419d
Sharkey, Keeper L., Adamowicz, Ludwik (2014) Lower Rydberg2Fstates of the lithium atom: finite-nuclear-mass calculations with explicitly correlated Gaussian functions. Molecular Physics, 112. 805-808 doi:10.1080/00268976.2013.863404
Bubin, Sergiy, Stanke, Monika, Adamowicz, Ludwik (2014) Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions. The Journal of Chemical Physics, 140 (15). 154303pp. doi:10.1063/1.4870935
 
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