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An Alternative Approach to the g‐Matrix: Theory and Applications
Abstract
Starting from the formula proposed by Gerloch and McMeeking in 1975, the electronic g‐matrix is expressed as a sum of two matrices called Λ and Σ describing the orbital and spin contributions respectively. This approach is applied on benchmark diatomic and triatomic molecules, and on TiF 3 and Cu(NH 3)42+ using either CASPT2 or CCSD(T) methods to calculate the spin‐free states and SO‐RASSI to calculate spin–orbit coupling. Results compare very well to experimental data and to previous theoretical work; and, for each molecule, the anisotropy of the g‐matrix is modeled by the mean of a few parameters.
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Cites
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Cited by
Chilton, N. F., Anderson, R. P., Turner, L. D., Soncini, A., & Murray, K. S. (2013) · Journal of Computational Chemistry · doi:10.1002/jcc.23234 · Cited by 2,066
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker, T., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., & Ruud, K. (2012) · Chemical Reviews · doi:10.1021/cr2002239 · Cited by 694
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., Baiardi, A., Bao, J. J., Battaglia, S., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00182 · Cited by 396
Modern multireference methods and their application in transition metal chemistry
Khedkar, A., & Roemelt, M. (2021) · Physical Chemistry Chemical Physics · doi:10.1039/d1cp02640b · Cited by 51
Metadata
- Authors
- Bolvin, H.
- Venue
- ChemPhysChem
- Publisher
- Wiley
- Published
- 2006-06-30
- Volume
- 7
- Issue
- 7
- Pages
- 1575-1589
- ISSN
- 1439-4235 (ISSN-L)
- 1439-7641
- OpenAlex
- W2166826614
- Cited by
- 176
- References
- 1
- FWCI
- 3.01
- Type
- journal article
- Language
- en
- Open access
- closed
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