Non-Born-Oppenheimer Variational Calculations of Atoms and Molecules with Explicitly Correlated Gaussian Basis Functions

Advances in Chemical Physics ◽

10.1002/0471739464.ch6 ◽

2005 ◽

pp. 377-475 ◽

Author(s):

Sergiy Bubin ◽

Mauricio Cafiero ◽

Ludwik Adamowicz

Keyword(s):

Basis Functions ◽

Atoms And Molecules ◽

Variational Calculations ◽

Explicitly Correlated ◽

Gaussian Basis Functions

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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 ◽

10.1063/1.4794192 ◽

2013 ◽

Vol 138 (10) ◽

pp. 104107 ◽

Author(s):

Keeper L. Sharkey ◽

Nikita Kirnosov ◽

Ludwik Adamowicz

Keyword(s):

Basis Functions ◽

Quantum Mechanical ◽

Nuclear Mass ◽

Variational Calculations ◽

Explicitly Correlated ◽

Gaussian Basis Functions

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Nonadiabatic variational calculations on dipositronium using explicitly correlated Gaussian basis functions

Physical Review A ◽

10.1103/physreva.47.3671 ◽

1993 ◽

Vol 47 (5) ◽

pp. 3671-3681 ◽

Author(s):

Donald B. Kinghorn ◽

R. D. Poshusta

Keyword(s):

Basis Functions ◽

Variational Calculations ◽

Explicitly Correlated ◽

Gaussian Basis Functions

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Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with twopelectrons using all-electron explicitly correlated Gaussian basis functions

Physical Review A ◽

10.1103/physreva.80.062510 ◽

2009 ◽

Vol 80 (6) ◽

Author(s):

Keeper L. Sharkey ◽

Michele Pavanello ◽

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Basis Functions ◽

Quantum Mechanical ◽

Nuclear Mass ◽

Variational Calculations ◽

Explicitly Correlated ◽

Gaussian Basis Functions

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Analytical energy gradient in variational calculations of the two lowest P3 states of the carbon atom with explicitly correlated Gaussian basis functions

The Journal of Chemical Physics ◽

10.1063/1.3419931 ◽

2010 ◽

Vol 132 (18) ◽

pp. 184106 ◽

Author(s):

Keeper L. Sharkey ◽

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Carbon Atom ◽

Basis Functions ◽

Energy Gradient ◽

Variational Calculations ◽

Explicitly Correlated ◽

Gaussian Basis Functions

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An algorithm for nonrelativistic quantum-mechanical finite-nuclear-mass variational calculations of nitrogen atom inL= 0,M= 0 states using all-electrons explicitly correlated Gaussian basis functions

The Journal of Chemical Physics ◽

10.1063/1.4873916 ◽

2014 ◽

Vol 140 (17) ◽

pp. 174112 ◽

Author(s):

Keeper L. Sharkey ◽

Ludwik Adamowicz

Keyword(s):

Nitrogen Atom ◽

Basis Functions ◽

Quantum Mechanical ◽

Nonrelativistic Quantum ◽

Nuclear Mass ◽

Variational Calculations ◽

Explicitly Correlated ◽

Gaussian Basis Functions

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Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters

The Journal of Chemical Physics ◽

10.1063/1.2204605 ◽

2006 ◽

Vol 124 (22) ◽

pp. 224317 ◽

Author(s):

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Basis Functions ◽

Matrix Elements ◽

Explicitly Correlated ◽

Gaussian Basis Functions ◽

Complex Exponential

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Matrix Elements of One Dimensional Explicitly Correlated Gaussian Basis Functions

Few-Body Systems ◽

10.1007/s00601-019-1539-3 ◽

2019 ◽

Vol 61 (1) ◽

Author(s):

Timothy Zaklama ◽

David Zhang ◽

Keefer Rowan ◽

Louis Schatzki ◽

Yasuyuki Suzuki ◽

...

Keyword(s):

Basis Functions ◽

Matrix Elements ◽

One Dimensional ◽

Explicitly Correlated ◽

Gaussian Basis Functions

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Study of relativistic effects in atoms and molecules by the kinetically balanced LCAO approach: Ground state of hydrogen and of hydrogenic atoms in Slater and Gaussian basis functions

Journal of Chemical Education ◽

10.1021/ed070p894 ◽

1993 ◽

Vol 70 (11) ◽

pp. 894 ◽

Author(s):

Lorenzo Pisani ◽

Jean-Marie Andre ◽

Marie-Claude Andre ◽

Enrico Clementi

Keyword(s):

Ground State ◽

Relativistic Effects ◽

Basis Functions ◽

Atoms And Molecules ◽

Gaussian Basis Functions

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Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1

The Journal of Chemical Physics ◽

10.1063/1.2894866 ◽

2008 ◽

Vol 128 (11) ◽

pp. 114107 ◽

Author(s):

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Basis Functions ◽

Matrix Elements ◽

Energy Gradient ◽

Explicitly Correlated ◽

Gaussian Basis Functions

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Electron affinity of hydrogen, deuterium, and tritium: A nonadiabatic variational calculation using explicitly correlated Gaussian basis functions

The Journal of Chemical Physics ◽

10.1063/1.473500 ◽

1997 ◽

Vol 106 (11) ◽

pp. 4589-4595 ◽

Author(s):

Donald B. Kinghorn ◽

Ludwik Adamowicz

Keyword(s):

Electron Affinity ◽

Variational Calculation ◽

Basis Functions ◽

Explicitly Correlated ◽

Hydrogen Deuterium ◽

Gaussian Basis Functions

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