ReSpect (software)
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| Developer(s) | M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekström, E. Malkin, M. Kaupp, K. Ruud, O. L. Malkina, V. G. Malkin |
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| Stable release | 5.2.1 (2023)
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| Engine | |
| Operating system | Linux |
| Type | Computational chemistry |
| License | Academic |
| Website | www |
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ReSpect (Relativistic Spectroscopy) is a relativistic quantum chemistry program for the calculation of spectroscopic parameters of molecules and solids. The program combines density functional theory with the four-component (Dirac) Hamiltonian as well as the exact two-component (X2C) Hamiltonian to provide an accurate description of relativistic effects. The program is available free of charge to the academic community, and its most recent version was released on July 6, 2023.
See also
References
- Repisky, M.; Komorovsky, S.; Kadek, M.; Konecny, L.; Ekstrom, U.; Malkin, E; Kaupp, M.; Ruud, K.; Malkina, O. L.; Malkin, V. G (2020). "ReSpect: Relativistic spectroscopy DFT program package". The Journal of Chemical Physics. 152 (18): 184101. Bibcode:2020JChPh.152r4101R. doi:10.1063/5.0005094. hdl:10037/18328. PMID 32414255 Check
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External links
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