Chattopadhyay, Sudip ; Mitra, Asish ; Sinha, Dhiman (2006) Explicitly intruder-free valence-universal multireference coupled cluster theory as applied to ionization spectroscopy The Journal of Chemical Physics, 125 (24). p. 244111. ISSN 0021-9606
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Official URL: http://doi.org/10.1063/1.2403858
Related URL: http://dx.doi.org/10.1063/1.2403858
Abstract
Although it is quite promising to compute the spectroscopic energies [say, ionization potential (IP)] via the traditional valence-universal multireference coupled cluster (VUMRCC) method based on the description of the complete model space being seriously plagued by the perennial intruder state problem, the eigenvalue independent partitioning (EIP) based VUMRCC (coined as EIP-MRCC) method is quite effective to predict the spectroscopic energies in an intruder-free manner. Hence, the EIP-MRCC method is suitable for generating both the principal IPs and the satellite IPs of the inner-valence region. An EIP strategy converts the nonlinear VUMRCC equations for
| Item Type: | Article |
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| Source: | Copyright of this article belongs to AIP Publishing LLC |
| ID Code: | 134345 |
| Deposited On: | 06 Jan 2023 05:23 |
| Last Modified: | 06 Jan 2023 05:23 |
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