| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382977 | Chemical Physics Letters | 2012 | 4 Pages |
Abstract
⺠What is the nature of ground state geometry of BNB: symmetric or asymmetric? ⺠Convergence of MR-CCSD (T) with respect to number of determinants and basis size. ⺠QMC energy gap is lower than that of the CCSD (T). ⺠BNB has a highly floppy quasi-symmetric configuration. ⺠Quantum Monte Carlo methods suffer from artifactual symmetry breaking.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
W.A. Al-Saidi,