| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382808 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠A new atoms-in-molecules scheme is proposed: Gaussian ISA. ⺠The robustness of GISA is compared with two existing schemes Hirshfeld-I and ISA. ⺠Hirshfeld-I is found to be superior in terms of (conformational) robustness. ⺠The robustness of an AIM scheme correlates with the locality of the AIM variations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier,