Explicitly correlated Gaussian functions with r 122n factors for calculations of the ground state of the helium atom

Zhenghong Zhang, Ludwik Adamowicz

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Explicitly correlated Gaussian functions with r 122n exp( − βr 122) factors have been used in variational calculations of the ground state of the helium atom. Additional correlation factors in the form of even powers of rij were introduced to the Gaussian functions with exponential correlation components by differentiating these functions with respect to the correlation exponent β. The algorithm of this method and its computational implementation is described. A number of calculations were performed for the ground state of helium atom to test the performance of the basis sets comparising different numbers of the Gaussians with the exp( − βr 122) and r 122 exp( − βr 122) correlation factors. The numerical results indicate that including functions with r 122 factors does not lead to improved results, contrary to what was anticipated initially. © 1994 by John Wiley & Sons, Inc.

Original languageEnglish (US)
Pages (from-to)893-898
Number of pages6
JournalJournal of Computational Chemistry
Volume15
Issue number8
DOIs
StatePublished - 1994

Fingerprint

Helium
Gaussian Function
Ground state
Ground State
Atoms
Exponent
Numerical Results

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

@article{816162d4aa7f4ad9910c06b7f4574bd5,
title = "Explicitly correlated Gaussian functions with r 122n factors for calculations of the ground state of the helium atom",
abstract = "Explicitly correlated Gaussian functions with r 122n exp( − βr 122) factors have been used in variational calculations of the ground state of the helium atom. Additional correlation factors in the form of even powers of rij were introduced to the Gaussian functions with exponential correlation components by differentiating these functions with respect to the correlation exponent β. The algorithm of this method and its computational implementation is described. A number of calculations were performed for the ground state of helium atom to test the performance of the basis sets comparising different numbers of the Gaussians with the exp( − βr 122) and r 122 exp( − βr 122) correlation factors. The numerical results indicate that including functions with r 122 factors does not lead to improved results, contrary to what was anticipated initially. {\circledC} 1994 by John Wiley & Sons, Inc.",
author = "Zhenghong Zhang and Ludwik Adamowicz",
year = "1994",
doi = "10.1002/jcc.540150810",
language = "English (US)",
volume = "15",
pages = "893--898",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley and Sons Inc.",
number = "8",

}

TY - JOUR

T1 - Explicitly correlated Gaussian functions with r 122n factors for calculations of the ground state of the helium atom

AU - Zhang, Zhenghong

AU - Adamowicz, Ludwik

PY - 1994

Y1 - 1994

N2 - Explicitly correlated Gaussian functions with r 122n exp( − βr 122) factors have been used in variational calculations of the ground state of the helium atom. Additional correlation factors in the form of even powers of rij were introduced to the Gaussian functions with exponential correlation components by differentiating these functions with respect to the correlation exponent β. The algorithm of this method and its computational implementation is described. A number of calculations were performed for the ground state of helium atom to test the performance of the basis sets comparising different numbers of the Gaussians with the exp( − βr 122) and r 122 exp( − βr 122) correlation factors. The numerical results indicate that including functions with r 122 factors does not lead to improved results, contrary to what was anticipated initially. © 1994 by John Wiley & Sons, Inc.

AB - Explicitly correlated Gaussian functions with r 122n exp( − βr 122) factors have been used in variational calculations of the ground state of the helium atom. Additional correlation factors in the form of even powers of rij were introduced to the Gaussian functions with exponential correlation components by differentiating these functions with respect to the correlation exponent β. The algorithm of this method and its computational implementation is described. A number of calculations were performed for the ground state of helium atom to test the performance of the basis sets comparising different numbers of the Gaussians with the exp( − βr 122) and r 122 exp( − βr 122) correlation factors. The numerical results indicate that including functions with r 122 factors does not lead to improved results, contrary to what was anticipated initially. © 1994 by John Wiley & Sons, Inc.

UR - http://www.scopus.com/inward/record.url?scp=84986465493&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84986465493&partnerID=8YFLogxK

U2 - 10.1002/jcc.540150810

DO - 10.1002/jcc.540150810

M3 - Article

VL - 15

SP - 893

EP - 898

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 8

ER -