Distributed polarizabilities obtained using a constrained density-fitting algorithm.
A computationally efficient method for obtaining distributed polarizabilities of arbitrary rank using a constrained density-fitting algorithm is demonstrated on the hydrogen, carbon dioxide, formamide, and N-methylpropanamide molecules. A description of the molecular polarization in terms of local polarizabilities without charge-flow terms is obtained when the nonlocal components of the polarizability tensor are transformed away using the localization method of Le Sueur and Stone [Mol. Phys. 83, 293 (1994)]. The resulting local polarizabilities are shown to be stable with respect to basis set used, exhibiting none of the artifacts of earlier basis-space partitioning methods. We also investigate the transferability of the resulting local polarizability models.
Misquitta
Alston J
AJ
The University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom. am592@cam.ac.uk
Stone
Anthony J
AJ