On the importance of the inclusion of the basis set superposition error counterpoise correction during optimization of ion-π complexes

Chemical Physics Letters ◽

10.1016/j.cplett.2008.02.074 ◽

2008 ◽

Vol 455 (4-6) ◽

pp. 325-330 ◽

Author(s):

Daniel Escudero ◽

Antonio Frontera ◽

David Quiñonero ◽

Pere M. Deyà

Keyword(s):

Basis Set ◽

Basis Set Superposition Error ◽

Counterpoise Correction

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On the counterpoise correction for the basis set superposition error in large systems

Theoretica Chimica Acta ◽

10.1007/bf00528320 ◽

1988 ◽

Vol 74 (2) ◽

pp. 101-110 ◽

Author(s):

J. A. Sordo ◽

S. Chin ◽

T. L. Sordo

Keyword(s):

Basis Set ◽

Basis Set Superposition Error ◽

Counterpoise Correction ◽

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Correcting for basis set superposition error in aggregates containing more than two molecules: ambiguities in the calculation of the counterpoise correction

The Journal of Physical Chemistry ◽

10.1021/j100113a002 ◽

1993 ◽

Vol 97 (11) ◽

pp. 2488-2490 ◽

Author(s):

Laszlo Turi ◽

J. J. Dannenberg

Keyword(s):

Basis Set ◽

Basis Set Superposition Error ◽

Counterpoise Correction

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Some comments on the counterpoise correction for the basis set superposition error at the correlated level

International Journal of Quantum Chemistry ◽

10.1002/qua.560480605 ◽

1993 ◽

Vol 48 (6) ◽

pp. 375-384 ◽

Author(s):

D .B. Cook ◽

J. A. Sordo ◽

T. L. Sordo

Keyword(s):

Basis Set ◽

Basis Set Superposition Error ◽

Counterpoise Correction

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The full versus the virtual counterpoise correction for basis set superposition error in self-consistent field calculations

Chemical Physics Letters ◽

10.1016/0009-2614(86)87014-2 ◽

1986 ◽

Vol 123 (1-2) ◽

pp. 56-61 ◽

Author(s):

J.R. Collins ◽

G.A. Gallup

Keyword(s):

Basis Set ◽

Basis Set Superposition Error ◽

Counterpoise Correction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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On the application of the counterpoise correction for the basis set superposition error in geometry optimization calculations of molecular systems: some inconsistent results

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0345-z ◽

2007 ◽

Vol 118 (3) ◽

pp. 733-738 ◽

Author(s):

C. Barrientos ◽

J. A. Sordo

Keyword(s):

Geometry Optimization ◽

Basis Set ◽

Basis Set Superposition Error ◽

Molecular Systems ◽

Counterpoise Correction

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On the validity of the counterpoise correction for the basis set superposition error including the fragment relaxation terms

Theoretical Chemistry Accounts ◽

10.1007/s002140050305 ◽

1998 ◽

Vol 99 (1) ◽

pp. 68-70 ◽

Author(s):

V. M. Rayón ◽

J. A. Sordo

Keyword(s):

Basis Set ◽

Basis Set Superposition Error ◽

Counterpoise Correction

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Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition error

Molecular Physics ◽

10.1080/00268976.2011.558858 ◽

2011 ◽

Vol 109 (6) ◽

pp. 943-953 ◽

Author(s):

Roman M. Balabin

Keyword(s):

Chain Length ◽

Basis Set ◽

Normal Alkanes ◽

Basis Set Superposition Error ◽

Enthalpy Difference

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On basis set superposition error corrected stabilization energies for large n-body clusters

The Journal of Chemical Physics ◽

10.1063/1.3644961 ◽

2011 ◽

Vol 135 (13) ◽

pp. 134118 ◽

Author(s):

Katarzyna Walczak ◽

Joachim Friedrich ◽

Michael Dolg

Keyword(s):

Basis Set ◽

Basis Set Superposition Error ◽

Large N ◽

Stabilization Energies

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Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms

Theoretical Chemistry Accounts ◽

10.1007/s00214-006-0157-6 ◽

2006 ◽

Vol 117 (1) ◽

pp. 137-144 ◽

Author(s):

Suehiro Iwata ◽

Takeshi Nagata

Keyword(s):

Charge Transfer ◽

Perturbation Expansion ◽

Basis Set ◽

Basis Set Superposition Error ◽

Expansion Theory ◽

Dispersion Terms

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Basis set superposition error in calculations of nonadditive effects in Li(NH3) and Li(NH3)+ (n=1–4) clusters

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00721-1 ◽

2000 ◽

Vol 325 (4) ◽

pp. 465-472 ◽

Author(s):

Krzysztof Mierzwicki ◽

Zdzisław Latajka

Keyword(s):

Basis Set ◽

Basis Set Superposition Error ◽

Nonadditive Effects

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