| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383054 | Chemical Physics Letters | 2012 | 5 Pages |
Abstract
⺠An improved localized molecular-orbital assembler (LMOA) approach is developed. ⺠LMOA is developed for the ground-state calculations of general large systems. ⺠In the present LMOA, each subsystem is placed into background point charges. ⺠The present LMOA can provide accurate energies for systems with charged groups. ⺠The energy gradients and geometry optimizations of LMOA are also implemented.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yang Guo, Wei Li, Shuhua Li,