Para–ortho isomerization of H2+. Non-Born–Oppenheimer direct variational calculations with explicitly correlated all-particle Gaussian functions

Chemical Physics Letters ◽

10.1016/j.cplett.2014.12.060 ◽

2015 ◽

Vol 621 ◽

pp. 134-140

Author(s):

Nikita Kirnosov ◽

Keeper L. Sharkey ◽

Ludwik Adamowicz

Keyword(s):

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

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Explicitly correlated Gaussian functions in variational calculations: the ground state of helium dimer

Molecular Physics ◽

10.1080/00268979709482781 ◽

1997 ◽

Vol 91 (5) ◽

pp. 909-915 ◽

Author(s):

JACEK KOMASA ◽

JACEK RYCHLEWSKI

Keyword(s):

Ground State ◽

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

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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 ◽

10.1063/1.4826450 ◽

2013 ◽

Vol 139 (16) ◽

pp. 164119 ◽

Author(s):

Keeper L. Sharkey ◽

N. Kirnosov ◽

Ludwik Adamowicz

Keyword(s):

Excited States ◽

Diatomic Molecules ◽

Quantum Mechanical ◽

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

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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 ◽

10.1016/j.cplett.2015.10.017 ◽

2015 ◽

Vol 640 ◽

pp. 61-67

Author(s):

Nikita Kirnosov ◽

Keeper L. Sharkey ◽

Ludwik Adamowicz

Keyword(s):

Nuclear Spin ◽

Vibrational States ◽

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

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Explicitly correlated Gaussian functions in variational calculations: The ground state of the beryllium atom

Physical Review A ◽

10.1103/physreva.52.4500 ◽

1995 ◽

Vol 52 (6) ◽

pp. 4500-4507 ◽

Author(s):

Jacek Komasa ◽

Wojciech Cencek ◽

Jacek Rychlewski

Keyword(s):

Ground State ◽

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

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Explicitly correlated Gaussian functions in variational calculations: the ground state of helium dimer

Molecular Physics ◽

10.1080/002689797171012 ◽

1997 ◽

Vol 91 (5) ◽

pp. 909-916 ◽

Author(s):

JACEK KOMASA ◽

JACEK RYCHLEWSKI

Keyword(s):

Ground State ◽

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

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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 ◽

10.1063/1.4919417 ◽

2015 ◽

Vol 142 (17) ◽

pp. 174307 ◽

Author(s):

Keeper L. Sharkey ◽

Nikita Kirnosov ◽

Ludwik Adamowicz

Keyword(s):

Rotational Excitation ◽

Vibrational States ◽

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

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Non-Born-Oppenheimer method for direct variational calculations of diatomic first excited rotational states using explicitly correlated all-particle Gaussian functions

Physical Review A ◽

10.1103/physreva.88.032513 ◽

2013 ◽

Vol 88 (3) ◽

Author(s):

Keeper L. Sharkey ◽

Nikita Kirnosov ◽

Ludwik Adamowicz

Keyword(s):

Rotational States ◽

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

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Erratum: “Generalized elimination of the global translation from explicitly correlated Gaussian functions” [J. Chem. Phys. 148, 084112 (2018)]

The Journal of Chemical Physics ◽

10.1063/1.5113958 ◽

2019 ◽

Vol 151 (3) ◽

pp. 039901

Author(s):

Andrea Muolo ◽

Edit Mátyus ◽

Markus Reiher

Keyword(s):

Chem Phys ◽

Gaussian Functions ◽

Explicitly Correlated ◽

Global Translation

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Assessment of the accuracy the experimental energies of the1Po1s22s6pand 1s22s7pstates of9Be based on variational calculations with explicitly correlated Gaussians

The Journal of Chemical Physics ◽

10.1063/1.4742764 ◽

2012 ◽

Vol 137 (10) ◽

pp. 104315 ◽

Author(s):

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Variational Calculations ◽

Explicitly Correlated

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Atomic fine-structure calculations performed with a finite-nuclear-mass approach and with all-electron explicitly correlated Gaussian functions

Chemical Physics Letters ◽

10.1016/j.cplett.2020.137476 ◽

2020 ◽

Vol 751 ◽

pp. 137476

Author(s):

Andrzej Kędziorski ◽

Monika Stanke ◽

Ludwik Adamowicz

Keyword(s):

Fine Structure ◽

Nuclear Mass ◽

Gaussian Functions ◽

Explicitly Correlated ◽

Structure Calculations

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