Premium
Some comments on the counterpoise correction for the basis set superposition error at the correlated level
Author(s) -
Cook D .B.,
Sordo J. A.,
Sordo T. L.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480605
Subject(s) - counterpoise , superposition principle , basis (linear algebra) , set (abstract data type) , algorithm , mathematics , basis set , computer science , statistical physics , physics , quantum mechanics , mathematical analysis , geometry , molecule , programming language
The 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.