Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules

Details Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules

Dec 2001

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2001jchph.115.9720v&link_type=abstract

Journal of Chemical Physics, Volume 115, Issue 21, pp. 9720-9726 (2001).

Physics

Chemical Physics

25

Coupled-Cluster Theory, Relativistic And Quantum Electrodynamic Effects In Atoms And Molecules

Scientific paper

An implementation of the relativistic multireference Fock-space coupled cluster method is presented which allows simultaneous calculation of potential surfaces for different oxidation states and electronic levels of a molecule, yielding values for spectroscopic constants and transition energies. The method is tested in pilot calculations on the I2 and HgH molecules, and is shown to give a good and balanced description of various electronic states and energies.

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