original ) (raw )On the accuracy of correlation energy calculated by the correlation factor method: first- and second-row atoms
Emilio San-Fabian
Theoretica Chimica Acta, 1990
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Emilio San-Fabian
Physical Review A, 1992
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Kirk A Peterson
Journal of Molecular Structure: THEOCHEM, 1997
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Molecular Physics: An International Journal at the Interface Between Chemistry and Physics The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations
Gershom (Jan M.L.) Martin
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A study of one-electron functionals for molecular correlation energies
John M McKelvey
Journal of the American Chemical Society, 1977
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Improved estimates of the total correlation energy in the ground state of the water molecule
David Feller
The Journal of Chemical Physics, 1997
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Journal of Chemical Physics, 2014
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Erratum:Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis[J. Chem. Phys.[bold 114,] 3919 (2001 …
Grabowski Ireneusz
The Journal of Chemical …, 2001
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Highly accurate calculations of molecular electronic structure
Trygve Helgaker
1999
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Note on the choice of basis set in density functional theory calculations for electronic structures of molecules (test on the atoms from the first three rows of the periodic table (2 ⩽ N ⩽ Z ⩽ 18), water, ammonia and pyrrole)
Sándor Kristyán
Chemical Physics Letters, 1995
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Rodney Bartlett
The Journal of Chemical Physics, 2001
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Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar
Kirk A Peterson
The Journal of Chemical Physics, 2010
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Errors in the three CPC versions of the program to calculate the single centre expansion of the electron-diatomic-molecule static potential
L. Malegat
Computer Physics Communications, 1986
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The Present Limits of Accuracy in Atomic Calculations of Small Systems
Carlos Bunge
Physica Scripta, 1980
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A local approach to the computation of correlation energies of molecules
Peter Fulde
Eur Phys J B, 1977
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Immediate estimation of correlation energy for molecular systems from the partial charges on atoms in the molecule
Sándor Kristyán
Chemical Physics, 1997
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Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]
R. Broer
The Journal of Chemical Physics, 2006
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The use of locally dense basis sets in the calculation of indirect nuclear spin-spin coupling constants: The vicinal coupling constants in H3C-CH2X (X=H, F, Cl, Br, I
Patricio F Provasi
Chemical Physics, 2000
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Molecular exchange-correlation Kohn-Sham potential and energy density from ab initio first-and second-order density matrices: Examples for XH (X= Li, B, F)
Evert Baerends
1996
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Very accurate ab initio binding energies — a comparison between empirical corrections and extrapolation methods
Gershom Martin
1997
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Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H-Ar
Stella Kritikou
Journal of chemical theory and computation, 2015
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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
Gábor I Csonka
Journal of Computational Chemistry, 2001
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Generalized Uniform Singlet- and Triplet-Pair Extrapolation of the Correlation Energy to the One Electron Basis Set Limit
António Varandas
The Journal of Physical Chemistry A, 2008
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Theoretical investigation of ESR parameters: H\(_2\)CN and H\(_2\)CO\(^+\)
Bernd Engels
1994
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A refined potential energy function for the electronic ground state of H2Se
E. Bekhtereva , Per Jensen
Journal of Molecular Spectroscopy, 2004
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Phys.Chem.Chem.Phys. 2014 - Electronic Supplementary Information
Włodzimierz Makulski
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Erratum: The performance of a family of density functional methods [J. Chem. Phys. 98, 5612 (1993)]
Benny Johnson
The Journal of Chemical Physics, 1994
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A systematic determination of extended atomic orbital basis sets and application to molecular SCF and MCSCF calculations
David Feller
1979
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Erratum: Local-density-functional calculations of the energy of atoms [Phys. Rev. A 55, 191 (1997)]
E. Shirley
Physical Review A, 1997
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Molecular enhancement factors for the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> mml:mrow <mml:mi mathvariant="script">Pmml:mo ,<mml:mi mathvariant="script">T -violating electric dipole moment of the electron in <mml:math xmlns:mml=...
Ephraim Eliav
Physical review, 2022
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