… 1 by dotted lines; we have added two additional curves (solid lines): the CHA/F potential
curve which we consider the best BSSE-free one for the given system and the simplest “Heitler–…

… “BssE-free” results given in Eq. (8). The development of a general (many-electron) theory …
The above results give some basis for making a few general comments concerning the BSSE …

… the conventional energy expectation value over the BSSE-free CHA orbitals. (This does not
… : SCF, standard supermolecule SCF (solid line); CHA/F, apriori BSSE-free theory based …

… a priori eliminate the BSE effects: second-order BSSE-free perturbation theory designed by
Noga and Vib6k,12 "strictly monomer molecular orbital" SCF approach of Cullen,13 and the "…

… , SCF-type equations and perturbational techniques have been developed 12, 21 which give
the BSSE-free … In this perturbation theory, the zero order energy is the sum of the occupied …

… of the SCF-type … BSSE-free CHA interaction energies usually exhibit less deep minima than
those given by the uncorrected methods both at the HF and at the correlated levels of theory, …

… In Tables 1-4 we present the variation of these properties at various levels of theory (SCF,
MP2, and DFT) with respect to the basis sets used, their augmentation by means of additional …

… –Plesset perturbation theory) levels of theory using several different … CHA-SCF 30 equations
were derived in order to calculate … significant remark is that when density functional theory …

… term can be computed in a BSSE-free manner. In the cases … IMPT (intermolecular perturbation
theory) method of Hayes … of Slater determinants constructed from the SCF orbitals of the …

… (GC) nucleic base pair is studied at the SCF, DFT and MP2 levels of theory, and by an ab
initio BSSE-free optimization algorithm, concerning the possible mechanisms of the antitumor …