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User:Repisky/sandbox

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ReSpect (software)
Developer(s)M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekström, E. Malkin, M. Kaupp, K. Ruud, O. L. Malkina, V. G. Malkin
Stable release
5.2.1 (2023)
Operating systemLinux
TypeComputational chemistry
LicenseAcademic
Websitewww.respectprogram.org

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.

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References

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  • 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

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Category:Computational chemistry software