Lower scaling approximation to EOM-CCSD: a critical assessment of the ionization problem
| Title | Lower scaling approximation to EOM-CCSD: a critical assessment of the ionization problem |
| Publication Type | Journal Article |
| Year of Publication | 2018 |
| Authors | Dutta, AKumar, Vaval, N, Pal, S |
| Journal | International Journal of Quantum Chemistry |
| Volume | 118 |
| Issue | 14 |
| Pagination | e25594 |
| Date Published | JUL |
| ISSN | 0020-7608 |
| Keywords | EOM-CCSD, Ionization potential, lower scaling |
| Abstract | In this article, we investigate the performance of different approximate variants of the EOM-CCSD method for calculation of ionization potential (IP), as compared to EOM-CCSDT reference values. None of the lower scaling approximations to the EOM-CCSD method give a consistent performance for valence, inner valence, and core ionization, favoring one, or the other depending on the nature of the approximation used. The parent EOMIP-CCSD method gives superior performance for valence IP but can show large errors for inner valence and core ionization. The problem is particularly severe for core-ionization, where even the EOMIP-CCSDT method cannot provide quantitative accuracy. |
| DOI | 10.1002/qua.25594 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 2.920 |
Divison category:
Physical and Materials Chemistry
