Erratum: Generalized elimination of the global translation from explicitly correlated Gaussian functions (Journal of Chemical Physics (2018) (148) (084112) DOI: 10.1063/1.5009465)

Andrea Muolo, E. Mat́yus, Markus Reiher

Research output: Contribution to journalComment/debate

Abstract

Tables I and II of our original paper5 did not contain the cA parameters necessary to distinguish between the different rows, and for this reason, we reproduce the tables including the cA column. Note that the cA parameter is the Gaussian width associated with the center-of-mass (CM) pseudoparticle and is therefore proportional to the CM kinetic energy. For increasing cA values, the convergent H deteriorates, as the total energy H includes the CM kinetic energy (Table I). However, one should observe no effect on the translation-free (TF) energy HTF where the CM contributions are exactly subtracted. Furthermore, we introduced minor changes to the tables to enhance readability and comparability: (a) the digits shown in parentheses in Table II are now set in italics (to avoid confusion with error estimates) and (b) the TI (translationally invariant) subscript of expectation values is replaced by a TF (translation-free) subscript, which makes a better connection to earlier literature. (Table Presented).

Original languageEnglish
Article number039901
JournalJournal of Chemical Physics
Volume151
Issue number3
DOIs
Publication statusPublished - Jul 21 2019

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Kinetic energy
elimination
Physics
physics
center of mass
Free energy
kinetic energy
digits
confusion
free energy
estimates
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Erratum: Generalized elimination of the global translation from explicitly correlated Gaussian functions (Journal of Chemical Physics (2018) (148) (084112) DOI: 10.1063/1.5009465)",
abstract = "Tables I and II of our original paper5 did not contain the cA parameters necessary to distinguish between the different rows, and for this reason, we reproduce the tables including the cA column. Note that the cA parameter is the Gaussian width associated with the center-of-mass (CM) pseudoparticle and is therefore proportional to the CM kinetic energy. For increasing cA values, the convergent H deteriorates, as the total energy H includes the CM kinetic energy (Table I). However, one should observe no effect on the translation-free (TF) energy HTF where the CM contributions are exactly subtracted. Furthermore, we introduced minor changes to the tables to enhance readability and comparability: (a) the digits shown in parentheses in Table II are now set in italics (to avoid confusion with error estimates) and (b) the TI (translationally invariant) subscript of expectation values is replaced by a TF (translation-free) subscript, which makes a better connection to earlier literature. (Table Presented).",
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T2 - Generalized elimination of the global translation from explicitly correlated Gaussian functions (Journal of Chemical Physics (2018) (148) (084112) DOI: 10.1063/1.5009465)

AU - Muolo, Andrea

AU - Mat́yus, E.

AU - Reiher, Markus

PY - 2019/7/21

Y1 - 2019/7/21

N2 - Tables I and II of our original paper5 did not contain the cA parameters necessary to distinguish between the different rows, and for this reason, we reproduce the tables including the cA column. Note that the cA parameter is the Gaussian width associated with the center-of-mass (CM) pseudoparticle and is therefore proportional to the CM kinetic energy. For increasing cA values, the convergent H deteriorates, as the total energy H includes the CM kinetic energy (Table I). However, one should observe no effect on the translation-free (TF) energy HTF where the CM contributions are exactly subtracted. Furthermore, we introduced minor changes to the tables to enhance readability and comparability: (a) the digits shown in parentheses in Table II are now set in italics (to avoid confusion with error estimates) and (b) the TI (translationally invariant) subscript of expectation values is replaced by a TF (translation-free) subscript, which makes a better connection to earlier literature. (Table Presented).

AB - Tables I and II of our original paper5 did not contain the cA parameters necessary to distinguish between the different rows, and for this reason, we reproduce the tables including the cA column. Note that the cA parameter is the Gaussian width associated with the center-of-mass (CM) pseudoparticle and is therefore proportional to the CM kinetic energy. For increasing cA values, the convergent H deteriorates, as the total energy H includes the CM kinetic energy (Table I). However, one should observe no effect on the translation-free (TF) energy HTF where the CM contributions are exactly subtracted. Furthermore, we introduced minor changes to the tables to enhance readability and comparability: (a) the digits shown in parentheses in Table II are now set in italics (to avoid confusion with error estimates) and (b) the TI (translationally invariant) subscript of expectation values is replaced by a TF (translation-free) subscript, which makes a better connection to earlier literature. (Table Presented).

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