Extended coupled cluster method for potential energy surface: a decoupled approach
| Title | Extended coupled cluster method for potential energy surface: a decoupled approach |
| Publication Type | Journal Article |
| Year of Publication | 2014 |
| Authors | Joshi, SP, Vaval, N |
| Journal | Chemical Physics Letters |
| Volume | 612 |
| Pagination | 209-213 |
| Date Published | SEP |
| Type of Article | Article |
| ISSN | 0009-2614 |
| Abstract | Extended coupled cluster (ECC) method has been implemented extensively for the calculation of molecular properties. In this Letter we report the potential energy surface (PES) study using coupled and a decoupled approximation of ECC. HF, N-2 and C-2 are studied as test systems. N-2 and C-2 being doubly and triply bonded, are considered to be interesting systems for PES study. We compare our results with full CI (FCI) results wherever available. Decoupled approach within ECC framework shows good convergence for all the molecules. (C) 2014 Elsevier B.V. All rights reserved. |
| DOI | 10.1016/j.cplett.2014.08.016 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 1.95 |
Divison category:
Physical and Materials Chemistry