Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock Results

Sándor Kristyán; Adrienn Ruzsinszky; Gábor I. Csonka

doi:10.1021/jp0018192

Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock Results

The Journal of Physical Chemistry A ◽

10.1021/jp0018192 ◽

2001 ◽

Vol 105 (10) ◽

pp. 1926-1933 ◽

Cited By ~ 10

Author(s):

Sándor Kristyán ◽

Adrienn Ruzsinszky ◽

Gábor I. Csonka

Keyword(s):

Total Energy ◽

Correlation Energy ◽

Rapid Estimation ◽

Hartree Fock ◽

Partial Charges ◽

Atomic Correlation ◽

Correlation Parameters

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Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy

Journal of Computational Chemistry ◽

10.1002/1096-987x(20010130)22:2<241::aid-jcc11>3.0.co;2-c ◽

2000 ◽

Vol 22 (2) ◽

pp. 241-254 ◽

Cited By ~ 9

Author(s):

S�ndor Kristy�n ◽

G�bor I. Csonka

Keyword(s):

Correlation Energy ◽

Rapid Estimation ◽

Molecular Correlation ◽

Partial Charges ◽

Atomic Correlation ◽

Correlation Parameters

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Implicit Zero-Point Vibration Energy and Thermal Corrections in Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges

The Journal of Physical Chemistry A ◽

10.1021/jp026234h ◽

2003 ◽

Vol 107 (5) ◽

pp. 736-744 ◽

Cited By ~ 6

Author(s):

Adrienn Ruzsinszky ◽

Christian Van Alsenoy ◽

Gábor I. Csonka

Keyword(s):

Total Energy ◽

Zero Point ◽

Enthalpies Of Formation ◽

Vibration Energy ◽

Rapid Estimation ◽

Hartree Fock ◽

Partial Charges

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Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges for Compounds Containing Si, S, and Cl Atoms

The Journal of Physical Chemistry A ◽

10.1021/jp0343990 ◽

2003 ◽

Vol 107 (41) ◽

pp. 8687-8695 ◽

Cited By ~ 2

Author(s):

Adrienn Ruzsinszky ◽

Gábor I. Csonka

Keyword(s):

Total Energy ◽

Enthalpies Of Formation ◽

Rapid Estimation ◽

Hartree Fock ◽

Partial Charges ◽

Cl Atoms

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Rapid Estimation of Zero-Point Energies of Molecules Using Hartree−Fock Atomic Partial Charges

The Journal of Physical Chemistry A ◽

10.1021/jp027144f ◽

2003 ◽

Vol 107 (11) ◽

pp. 1833-1839 ◽

Cited By ~ 9

Author(s):

Adrienn Ruzsinszky ◽

Sándor Kristyán ◽

József L. Margitfalvi ◽

Gábor I. Csonka

Keyword(s):

Zero Point ◽

Rapid Estimation ◽

Hartree Fock ◽

Partial Charges

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The performance of the rapid estimation of basis set error and correlation energy from partial charges method on new molecules of the G3/99 test set

Theoretical Chemistry Accounts ◽

10.1007/s002140100290 ◽

2001 ◽

Vol 106 (6) ◽

pp. 404-411 ◽

Cited By ~ 6

Author(s):

Adrienn Ruzsinszky ◽

G�bor I. Csonka ◽

S�ndor Kristy�n

Keyword(s):

Correlation Energy ◽

Basis Set ◽

Test Set ◽

Rapid Estimation ◽

Partial Charges

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Accurate thermochemistry from corrected Hartree-Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set

Theoretical Chemistry Accounts ◽

10.1007/s002140100282 ◽

2001 ◽

Vol 106 (5) ◽

pp. 319-328 ◽

Cited By ~ 9

Author(s):

Sándor Kristyán ◽

Adrienn Ruzsinszky ◽

Gábor I. Csonka

Keyword(s):

Total Energy ◽

Basis Set ◽

Rapid Estimation ◽

Hartree Fock

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New development in RECEP (rapid estimation of correlation energy from partial charges) method

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00544-8 ◽

1999 ◽

Vol 307 (5-6) ◽

pp. 469-478 ◽

Cited By ~ 10

Author(s):

Sándor Kristyán ◽

Gábor I. Csonka

Keyword(s):

Correlation Energy ◽

Rapid Estimation ◽

Partial Charges ◽

New Development

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Optimal Selection of Partial Charge Calculation Method for Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy

The Journal of Physical Chemistry A ◽

10.1021/jp026913s ◽

2002 ◽

Vol 106 (50) ◽

pp. 12139-12150 ◽

Cited By ~ 9

Author(s):

Adrienn Ruzsinszky ◽

Christian Van Alsenoy ◽

Gábor I. Csonka

Keyword(s):

Total Energy ◽

Calculation Method ◽

Enthalpies Of Formation ◽

Partial Charge ◽

Optimal Selection ◽

Rapid Estimation ◽

Hartree Fock ◽

Selection Of

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Dependence of the one-electron eigenvalues,εi, and the total energy,E, on theαparameter in the Hartree-Fock-Slater scheme for atoms

Physical Review A ◽

10.1103/physreva.22.1375 ◽

1980 ◽

Vol 22 (4) ◽

pp. 1375-1382 ◽

Cited By ~ 9

Author(s):

B. Rooney ◽

T. J. Tseng ◽

M. A. Whitehead

Keyword(s):

Total Energy ◽

Hartree Fock ◽

The One

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Proposed definitions of the correlation energy density from a Hartree-Fock starting point: The two-electron Moshinsky model atom as an exactly solvable model

Physical Review A ◽

10.1103/physreva.77.042504 ◽

2008 ◽

Vol 77 (4) ◽

Cited By ~ 11

Author(s):

N. H. March ◽

A. Cabo ◽

F. Claro ◽

G. G. N. Angilella

Keyword(s):

Energy Density ◽

Correlation Energy ◽

Solvable Model ◽

Exactly Solvable Model ◽

Hartree Fock ◽

Starting Point ◽

Exactly Solvable ◽

Model Atom

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