User:Repisky/sandbox
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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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| Operating system | Linux |
| Type | Computational chemistry |
| License | Academic |
| Website | www |
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 accurate description of relativistic effects. The program is available free-of-charge to academic community, and its most recent version was released on July 6, 2023.
External links
[edit]References
[edit]- 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: 184101. doi:10.1063/5.0005094.
See also
[edit]
Category:Computational chemistry software
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