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

Keeper L. Sharkey; N. Kirnosov; Ludwik Adamowicz

doi:10.1063/1.4826450

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 ◽

Cited By ~ 16

Author(s):

Keeper L. Sharkey ◽

N. Kirnosov ◽

Ludwik Adamowicz

Keyword(s):

Excited States ◽

Diatomic Molecules ◽

Quantum Mechanical ◽

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

Download Full-text

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 ◽

Cited By ~ 3

Author(s):

JACEK KOMASA ◽

JACEK RYCHLEWSKI

Keyword(s):

Ground State ◽

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

Download Full-text

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

Download Full-text

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 ◽

Cited By ~ 10

Author(s):

Keeper L. Sharkey ◽

Nikita Kirnosov ◽

Ludwik Adamowicz

Keyword(s):

Basis Functions ◽

Quantum Mechanical ◽

Nuclear Mass ◽

Variational Calculations ◽

Explicitly Correlated ◽

Gaussian Basis Functions

Download Full-text

Prediction of2SRydberg energy levels of6Li and7Li based on quantum-mechanical calculations performed with explicitly correlated Gaussian functions

Physical Review A ◽

10.1103/physreva.87.042510 ◽

2013 ◽

Vol 87 (4) ◽

Cited By ~ 4

Author(s):

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Energy Levels ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Gaussian Functions ◽

Explicitly Correlated

Download Full-text

Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation

The Journal of Chemical Physics ◽

10.1063/1.4731696 ◽

2012 ◽

Vol 137 (2) ◽

pp. 024104 ◽

Cited By ~ 45

Author(s):

Edit Mátyus ◽

Markus Reiher

Keyword(s):

Molecular Structure ◽

Quantum Mechanical ◽

Vector Representation ◽

Gaussian Functions ◽

Mechanical Description ◽

Quantum Mechanical Description ◽

Explicitly Correlated ◽

Global Vector ◽

Structure Calculations

Download Full-text

1Dstates of the beryllium atom: Quantum mechanical nonrelativistic calculations employing explicitly correlated Gaussian functions

Physical Review A ◽

10.1103/physreva.84.044503 ◽

2011 ◽

Vol 84 (4) ◽

Cited By ~ 4

Author(s):

Keeper L. Sharkey ◽

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Quantum Mechanical ◽

Gaussian Functions ◽

Explicitly Correlated

Download Full-text

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) ◽

Cited By ~ 23

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

Download Full-text

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

Download Full-text

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 ◽

Cited By ~ 106

Author(s):

Jacek Komasa ◽

Wojciech Cencek ◽

Jacek Rychlewski

Keyword(s):

Ground State ◽

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

Download Full-text

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 ◽

Cited By ~ 3

Author(s):

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Computer Program ◽

Excited States ◽

Gaussian Functions ◽

Atoms And Molecules ◽

Explicitly Correlated ◽

Oppenheimer Approximation

Download Full-text