Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications
| Title | Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications |
| Publication Type | Journal Article |
| Year of Publication | 2006 |
| Authors | Manohar, PUday, Vaval, N, Pal, S |
| Journal | Journal of Molecular Structure-Theochem |
| Volume | 768 |
| Issue | 1-3 |
| Pagination | 91-96 |
| Date Published | AUG |
| Type of Article | Article |
| ISSN | 0166-1280 |
| Keywords | constrained variation, coupled-cluster, Dipole moment, Multi-reference, response |
| Abstract | Fock space (FS) multi-reference (MR) coupled-cluster (CC) has been established to be state-of-the-art method for energies of open-shell radicals, ionized, electron attached states and excited states. Due to the multi-root nature of the method, the linear response of MRCC, however, is non-trivial. Constrained variation approach (CVA) makes it plausible to calculate response of the MRCC method efficiently. However, the approach is used for only one root of the problem at a time. In the present article, we make first implementation of the approach and present test results of dipole moments of small radicals. (c) 2006 Elsevier B.V. All rights reserved. |
| DOI | 10.1016/j.theochem.2006.05.022 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 1.78 |
Divison category:
Physical and Materials Chemistry