Adhikari, Kalipada ; Chattopadhyay, Sudip ; Kumar Nath, Ranendu ; Kumar De, Barin ; Sinha, Dhiman (2009) Effect of three body transformed Hamiltonian (H∼3) through full connected triples on main and satellite ionization potentials computed via valence universal EIP-MRCC method Chemical Physics Letters, 474 (1-3). pp. 199-206. ISSN 00092614
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Official URL: http://doi.org/10.1016/j.cplett.2009.04.012
Related URL: http://dx.doi.org/10.1016/j.cplett.2009.04.012
Abstract
Valence universal multi-reference coupled cluster (VUMRCC) method via eigenvalue independent partitioning has been applied to estimate the effect of on ionization potentials through full connected triple excitations . is constructed using CCSDT1-A model for the ground state calculation. involves operations that may lead to large time consumption. Our investigation on HF, HCl, N2 and CO molecules using cc-pVDZ and cc-pVTZ basis sets indicates that the above effect varies from 0.001 eV to around 0.5 eV (∼11.5 kcal/mol), thus suggesting that inclusion of is essential in high accuracy calculation.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier B.V |
| ID Code: | 134329 |
| Deposited On: | 06 Jan 2023 04:59 |
| Last Modified: | 06 Jan 2023 04:59 |
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