ISSN:
1432-2234
Keywords:
Basis set
;
Basis set superposition error (BSSE)
;
Bond functions
;
Site-site function counterpoise (SSFC)
;
Pairwise additive function counterpoise (PAFC)
;
Successive reaction counterpoise (SRCP)
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The effect of bond functions on the basis set superposition error (BSSE) is investigated at both SCF (self consistent field) and correlated levels for a number of basis sets using the pairwise additive function counterpoise (PAFC), the site-site function counterpoise (SSFC), and the newly proposed successive reaction counterpoise method (SRCP). BSSEs using bond functions are shown to be roughly twice those without bond functions, whereas the latter may still be quite sizeable. The addition of f functions dramatically decreases the bond function BSSE. The results obtained support the empirical decision in our earlier papers to neglect BSSE altogether.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527473
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