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Journal Articles

Benchmark Calculations of the Energy Spectra and Oscillator Strengths of the Beryllium Atom

Saeed Nasiri, Ludwik Adamowicz, Sergiy Bubin

J. Phys. Chem. Ref. Data 50, 043107 (2021)

https://doi.org/10.1063/5.0065282

Published: December 2021

View article titled, Benchmark Calculations of the Energy Spectra and Oscillator Strengths of the Beryllium Atom

Journal Articles

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

Sergiy Bubin, Ludwik Adamowicz

J. Chem. Phys. 152, 204102 (2020)

https://doi.org/10.1063/1.5144268

Published: May 2020

View article titled, 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

Includes: Supplementary data

Journal Articles

A computational quantum-mechanical model of a molecular magnetic trap

Ludwik Adamowicz, Monika Stanke, Erik Tellgren, Trygve Helgaker

J. Chem. Phys. 149, 244112 (2018)

https://doi.org/10.1063/1.5055767

Published: December 2018

View article titled, A computational quantum-mechanical model of a molecular magnetic trap

Journal Articles

Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians

Monika Stanke, Ewa Palikot, Dariusz Kȩdziera, Ludwik Adamowicz

J. Chem. Phys. 145, 224111 (2016)

https://doi.org/10.1063/1.4971376

Published: December 2016

View article titled, Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians

Journal Articles

Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers

Monika Stanke, Ewa Palikot, Ludwik Adamowicz

J. Chem. Phys. 144, 174101 (2016)

https://doi.org/10.1063/1.4947553

Published: May 2016

View article titled, Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers

Includes: Supplementary data

Journal Articles

Discontinuities-free complete-active-space state–specific multi–reference coupled cluster theory for describing bond stretching and dissociation

Irina A. Zaporozhets, Vladimir V. Ivanov, Dmitry I. Lyakh, Ludwik Adamowicz

J. Chem. Phys. 143, 024109 (2015)

https://doi.org/10.1063/1.4926392

Published: July 2015

View article titled, Discontinuities-free complete-active-space state–specific multi–reference coupled cluster theory for describing bond stretching and dissociation

Journal Articles

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

Keeper L. Sharkey, Nikita Kirnosov, Ludwik Adamowicz

J. Chem. Phys. 142, 174307 (2015)

https://doi.org/10.1063/1.4919417

Published: May 2015

View article titled, 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

Journal Articles

Communication: Visible line intensities of the triatomic hydrogen ion from experiment and theory

Annemieke Petrignani, Max H. Berg, Florian Grussie, Andreas Wolf, Irina I. Mizus, Oleg L. Polyansky, Jonathan Tennyson, Nikolai F. Zobov, Michele Pavanello, Ludwik Adamowicz

J. Chem. Phys. 141, 241104 (2014)

https://doi.org/10.1063/1.4904440

Published: December 2014

View article titled, Communication: Visible line intensities of the triatomic hydrogen ion from experiment and theory

Journal Articles

Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T₂ including relativistic corrections

Monika Stanke, Ludwik Adamowicz

J. Chem. Phys. 141, 154302 (2014)

https://doi.org/10.1063/1.4897631

Published: October 2014

View article titled, Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T2 including relativistic corrections

Journal Articles

A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential

Martin Formanek, Keeper L. Sharkey, Nikita Kirnosov, Ludwik Adamowicz

J. Chem. Phys. 141, 154103 (2014)

https://doi.org/10.1063/1.4897634

Published: October 2014

View article titled, A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential

Journal Articles

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

Keeper L. Sharkey, Ludwik Adamowicz

J. Chem. Phys. 140, 174112 (2014)

https://doi.org/10.1063/1.4873916

Published: May 2014

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

Journal Articles

Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions

Sergiy Bubin, Monika Stanke, Ludwik Adamowicz

J. Chem. Phys. 140, 154303 (2014)

https://doi.org/10.1063/1.4870935

Published: April 2014

View article titled, Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions

Journal Articles

Accurate potential energy curve of the LiH⁺ molecule calculated with explicitly correlated Gaussian functions

Wei-Cheng Tung, Ludwik Adamowicz

J. Chem. Phys. 140, 124315 (2014)

https://doi.org/10.1063/1.4869517

Published: March 2014

View article titled, Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions

Includes: Supplementary data

Journal Articles

Charge asymmetry in the rovibrationally excited HD molecule

Nikita Kirnosov, Keeper Sharkey, Ludwik Adamowicz

J. Chem. Phys. 140, 104115 (2014)

https://doi.org/10.1063/1.4867912

Published: March 2014

View article titled, Charge asymmetry in the rovibrationally excited HD molecule

Journal Articles

Prediction of ¹P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians

Sergiy Bubin, Ludwik Adamowicz

J. Chem. Phys. 140, 024301 (2014)

https://doi.org/10.1063/1.4858275

Published: January 2014

View article titled, Prediction of 1P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians

Journal Articles

Charge asymmetry in rovibrationally excited HD⁺ determined using explicitly correlated all-particle Gaussian functions

Nikita Kirnosov, Keeper L. Sharkey, Ludwik Adamowicz

J. Chem. Phys. 139, 204105 (2013)

https://doi.org/10.1063/1.4834596

Published: November 2013

View article titled, Charge asymmetry in rovibrationally excited HD+ determined using explicitly correlated all-particle Gaussian functions

Journal Articles

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

J. Chem. Phys. 139, 164119 (2013)

https://doi.org/10.1063/1.4826450

Published: October 2013

View article titled, 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

Journal Articles

Prediction of ²D Rydberg energy levels of ⁶Li and ⁷Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

Sergiy Bubin, Keeper L. Sharkey, Ludwik Adamowicz

J. Chem. Phys. 138, 164308 (2013)

https://doi.org/10.1063/1.4801855

Published: April 2013

View article titled, Prediction of 2D Rydberg energy levels of 6Li and 7Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

Journal Articles

Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron

Wei-Cheng Tung, Michele Pavanello, Keeper L. Sharkey, Nikita Kirnosov, Ludwik Adamowicz

J. Chem. Phys. 138, 124101 (2013)

https://doi.org/10.1063/1.4795094

Published: March 2013

View article titled, Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron

Journal Articles

An algorithm for quantum mechanical finite-nuclear-mass variational calculations of atoms with L = 3 using all-electron explicitly correlated Gaussian basis functions

Keeper L. Sharkey, Nikita Kirnosov, Ludwik Adamowicz

J. Chem. Phys. 138, 104107 (2013)

https://doi.org/10.1063/1.4794192

Published: March 2013

View article titled, An algorithm for quantum mechanical finite-nuclear-mass variational calculations of atoms with L = 3 using all-electron explicitly correlated Gaussian basis functions

NARROW

Topics

Benchmark Calculations of the Energy Spectra and Oscillator Strengths of the Beryllium Atom

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

A computational quantum-mechanical model of a molecular magnetic trap

Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians

Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers

Discontinuities-free complete-active-space state–specific multi–reference coupled cluster theory for describing bond stretching and dissociation

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

Communication: Visible line intensities of the triatomic hydrogen ion from experiment and theory

Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T₂ including relativistic corrections

A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential

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

Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions

Accurate potential energy curve of the LiH⁺ molecule calculated with explicitly correlated Gaussian functions

Charge asymmetry in the rovibrationally excited HD molecule

Prediction of ¹P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians

Charge asymmetry in rovibrationally excited HD⁺ determined using explicitly correlated all-particle Gaussian functions

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

Prediction of ²D Rydberg energy levels of ⁶Li and ⁷Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron

An algorithm for quantum mechanical finite-nuclear-mass variational calculations of atoms with L = 3 using all-electron explicitly correlated Gaussian basis functions

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