| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383959 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠We derive and implement an orbital optimized approach to calculate the approximate spin-projected broken symmetry energy. ⺠Potential energy curves for homolytic dissociation of H2 are smooth and first derivative continuous. ⺠Static correlation energy recovered at extended H-H and N-N distances is comparable to the Yamaguchi APBS method.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Adrian M. Mak, Keith V. Lawler, Martin Head-Gordon,