APPLICATION OF EXPLICITLY CORRELATED GAUSSIAN FUNCTIONS TO LARGE SCALE CALCULATIONS ON SMALL ATOMS AND MOLECULES

Computational Methods in Science and Technology ◽

10.12921/cmst.1996.02.01.87-100 ◽

1996 ◽

Vol 2 (1) ◽

pp. 87-100 ◽

Author(s):

Jacek Komasa ◽

Wojciech Cencek ◽

Jacek Rychlewski

Keyword(s):

Large Scale ◽

Gaussian Functions ◽

Atoms And Molecules ◽

Explicitly Correlated

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Computer program ATOM-MOL-nonBO for performing calculations of ground and excited states of atoms and molecules without assuming the Born–Oppenheimer approximation using all-particle complex explicitly correlated Gaussian functions

The Journal of Chemical Physics ◽

10.1063/1.5144268 ◽

2020 ◽

Vol 152 (20) ◽

pp. 204102 ◽

Author(s):

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Computer Program ◽

Excited States ◽

Gaussian Functions ◽

Atoms And Molecules ◽

Explicitly Correlated ◽

Oppenheimer Approximation

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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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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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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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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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The 2S Rydberg series of the lithium atom. Calculations with all-electron explicitly correlated Gaussian functions

Chemical Physics Letters ◽

10.1016/j.cplett.2019.06.051 ◽

2019 ◽

Vol 730 ◽

pp. 497-505

Author(s):

Amir Bralin ◽

Sergiy Bubin ◽

Monika Stanke ◽

Ludwik Adamowicz

Keyword(s):

Lithium Atom ◽

Rydberg Series ◽

Gaussian Functions ◽

Explicitly Correlated

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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 ◽

10.1063/1.4795094 ◽

2013 ◽

Vol 138 (12) ◽

pp. 124101 ◽

Author(s):

Wei-Cheng Tung ◽

Michele Pavanello ◽

Keeper L. Sharkey ◽

Nikita Kirnosov ◽

Ludwik Adamowicz

Keyword(s):

Gaussian Functions ◽

Energy Gradient ◽

Explicitly Correlated

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Singlet–triplet energy splitting between 1D and 3D (1s22snd), n= 3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions

Chemical Physics Letters ◽

10.1016/j.cplett.2014.10.012 ◽

2014 ◽

Vol 616-617 ◽

pp. 254-258 ◽

Author(s):

Keeper L. Sharkey ◽

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Rydberg States ◽

Energy Splitting ◽

Triplet Energy ◽

Gaussian Functions ◽

Explicitly Correlated

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Implementation of analytical first derivatives for evaluation of the many‐body nonadiabatic wave function with explicitly correlated Gaussian functions

The Journal of Chemical Physics ◽

10.1063/1.462259 ◽

1992 ◽

Vol 96 (12) ◽

pp. 9013-9024 ◽

Author(s):

Pawel M. Kozlowski ◽

Ludwik Adamowicz

Keyword(s):

Wave Function ◽

Many Body ◽

Gaussian Functions ◽

Explicitly Correlated ◽

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Erratum to “Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-) MR-CI: the ground state potential energy curve of N2”

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00379-0 ◽

1998 ◽

Vol 288 (2-4) ◽

pp. 590-592 ◽

Author(s):

Robert J Gdanitz

Keyword(s):

Schrödinger Equation ◽

Potential Energy ◽

Ground State ◽

Schrodinger Equation ◽

Potential Energy Curve ◽

Energy Curve ◽

Atoms And Molecules ◽

Explicitly Correlated ◽

State Potential

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