Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Journal 2017

URL:  http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00291

Authors: Mohr, Stephan / Masella, Michel / Ratcliff, Laura / Genovese, Luigi

Research Lines: Ab-Initio Electronic Structure Methods

Publication: Journal of Chemical Theory and Computation

Volume / Number / Pagination: 13 / 9 / 4079-4088