Organizing atomic partial charges into a database

G. Csonka, Adrienn Ruzsinszky, J. Oláh, Christian Van Alsenoy

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311+G(2d,p) wavefuntions. The mp2/6-31g(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calculated at HF/6-31G(d) or HF/6-311+G(2d,p) levels of theory. Gaussian 3 or G3SX [Curtiss L.A.; Redfern, P.C.; Raghavachari, K.; Pople, J.A. J.Chem. Phys. 114 (2001) 108.] composite enegies with experimental, zero point vibration energy, or thermal corrections are included. The database is used to obtain atomic correction parameters of Rapid Estimation of Basis set Error and Correlation Energy from Partial charges method [S. Kristyán, A. Ruzsinszky, G.I. Csonka, Theoret. Chem. Acc. 106 (2001) 319 and 404]. An XML database structure is also suggested.

Original languageEnglish
Pages (from-to)1-5
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume589-590
DOIs
Publication statusPublished - Aug 16 2002

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Population

Keywords

  • Mulliken atomic charges
  • Natural population analysis atomic charges
  • Stockholder atomic charges

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Organizing atomic partial charges into a database. / Csonka, G.; Ruzsinszky, Adrienn; Oláh, J.; Van Alsenoy, Christian.

In: Journal of Molecular Structure: THEOCHEM, Vol. 589-590, 16.08.2002, p. 1-5.

Research output: Contribution to journalArticle

Csonka, G. ; Ruzsinszky, Adrienn ; Oláh, J. ; Van Alsenoy, Christian. / Organizing atomic partial charges into a database. In: Journal of Molecular Structure: THEOCHEM. 2002 ; Vol. 589-590. pp. 1-5.
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