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Some comments on the counterpoise correction for the basis set superposition error at the correlated level
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AbstractThe use of the counterpoise method for the mitigation of basis set superposition error at the correlated level is discussed. Evidence is presented to show that the ghost basis plays a dual role in the counterpoise method: The orbitals of the system are improved by the ghost basis but at the expense of a nonphysical increase in the dimension of the virtual space. This second factor has no effect on application of the counterpoise method at the SCF level but it makes the use of the counterpoise method at the correlated level much less straightforward. © 1993 John Wiley & Sons, Inc.
Title: Some comments on the counterpoise correction for the basis set superposition error at the correlated level
Description:
AbstractThe use of the counterpoise method for the mitigation of basis set superposition error at the correlated level is discussed.
Evidence is presented to show that the ghost basis plays a dual role in the counterpoise method: The orbitals of the system are improved by the ghost basis but at the expense of a nonphysical increase in the dimension of the virtual space.
This second factor has no effect on application of the counterpoise method at the SCF level but it makes the use of the counterpoise method at the correlated level much less straightforward.
© 1993 John Wiley & Sons, Inc.
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