Journal
MOLECULAR PHYSICS
Volume 103, Issue 2-3, Pages 309-315Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970512331317291
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An improved, more general method for performing multicentred integrated QM/QM calculations is presented. The new approach allows the multicentred approximation to be extended to overlapping model systems, removing a significant limitation of the original approach. The usefulness and numerical accuracy of the equations presented are confirmed via some applications to dipole-dipole, charge-dipole and charge-charge complexes. The method performs well for all of these complexes, which range from very weakly to very strongly bound and in which non-additivity effects on interaction energies range from 0.2 to 17 kcal mol(-1).
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