Sharma, Amitava ; Chattopadhyay, Sudip ; Adhikari, Kalipada ; Sinha, Dhiman (2015) Spectroscopic constants relating to ionization from the strongest bonding and inner valence molecular orbital 2σg of N2: An EIP-VUMRCC search Chemical Physics Letters, 634 . pp. 88-94. ISSN 00092614
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Official URL: http://doi.org/10.1016/j.cplett.2015.05.032
Related URL: http://dx.doi.org/10.1016/j.cplett.2015.05.032
Abstract
Valence universal multireference coupled cluster (VUMRCC) method suffers from numerical divergence owing to intruder states in inner valence region of molecules. Eigenvalue independent partitioning (EIP) technique in Fock space converts VUMRCC equations to a non-Hermitian eigenvalue problem [29]. EIP makes access to the roots invaded by intruders much easier. The EIP-VUMRCC determines with significant precision the potential energy curve of the strongest bonding and inner valence 2σg MO of N2+ ion. Inclusion of full connected triple excitation CC operators is found very crucial. In ground state, perturbative is considered by CCSDT1-a approximation.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier B.V |
| ID Code: | 134312 |
| Deposited On: | 06 Jan 2023 04:42 |
| Last Modified: | 06 Jan 2023 04:42 |
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