Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers

Delano P. Chong, Ching-Han Hu, Patrick Duffy

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Abstract

A scaling procedure based on Clementi and Raimondi's rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). This proposal was tested on CEBEs of twelve small molecules, including F2, N2 and H2O, and applied to the computation of CEBEs of three isomers of C2H4O2: acetic acid (CH3COOH), methyl formate (HCOO-CH3), and glycolic aldehyde (CH2OHCHO). In all cases, the new scaled pVTZ basis performs almost as well as the much larger cc-pV5Z and the average absolute difference between the results from the scaled pVTZ and estimated complete basis set limits is 0.04 eV.

Original languageEnglish
Pages (from-to)491-495
Number of pages5
JournalChemical Physics Letters
Volume249
Issue number5-6
DOIs
Publication statusPublished - 1996 Feb 9

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Binding energy
Isomers
Density functional theory
isomers
binding energy
Electrons
electrons
formates
aldehydes
acetic acid
Aldehydes
Acetic Acid
proposals
Screening
screening
scaling
orbitals
Molecules
molecules

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers",
abstract = "A scaling procedure based on Clementi and Raimondi's rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). This proposal was tested on CEBEs of twelve small molecules, including F2, N2 and H2O, and applied to the computation of CEBEs of three isomers of C2H4O2: acetic acid (CH3COOH), methyl formate (HCOO-CH3), and glycolic aldehyde (CH2OHCHO). In all cases, the new scaled pVTZ basis performs almost as well as the much larger cc-pV5Z and the average absolute difference between the results from the scaled pVTZ and estimated complete basis set limits is 0.04 eV.",
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T1 - Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers

AU - Chong, Delano P.

AU - Hu, Ching-Han

AU - Duffy, Patrick

PY - 1996/2/9

Y1 - 1996/2/9

N2 - A scaling procedure based on Clementi and Raimondi's rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). This proposal was tested on CEBEs of twelve small molecules, including F2, N2 and H2O, and applied to the computation of CEBEs of three isomers of C2H4O2: acetic acid (CH3COOH), methyl formate (HCOO-CH3), and glycolic aldehyde (CH2OHCHO). In all cases, the new scaled pVTZ basis performs almost as well as the much larger cc-pV5Z and the average absolute difference between the results from the scaled pVTZ and estimated complete basis set limits is 0.04 eV.

AB - A scaling procedure based on Clementi and Raimondi's rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). This proposal was tested on CEBEs of twelve small molecules, including F2, N2 and H2O, and applied to the computation of CEBEs of three isomers of C2H4O2: acetic acid (CH3COOH), methyl formate (HCOO-CH3), and glycolic aldehyde (CH2OHCHO). In all cases, the new scaled pVTZ basis performs almost as well as the much larger cc-pV5Z and the average absolute difference between the results from the scaled pVTZ and estimated complete basis set limits is 0.04 eV.

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