State-specific perturbational treatment for correlation energy of open-shell systems

V. N. Glushkov; Artyom Y. Tsaune

doi:10.1117/12.267737

3 March 1997 State-specific perturbational treatment for correlation energy of open-shell systems

V. N. Glushkov, Artyom Y. Tsaune

Proceedings Volume 3090, 12th Symposium and School on High-Resolution Molecular Spectroscopy; (1997) https://doi.org/10.1117/12.267737
Event: 12th Symposium and School on High Resolution Molecular Spectroscopy, 1996, St. Petersburg, Russian Federation

Abstract

A new version of many-body perturbation theory (MBPT) based on the parent molecular orbitals (MOs) and the basis sets adjusted to each individual state is developed. Excitation energies computed by this MBPT are in good agreement with large-scale configuration interaction (CI) results.

Citation Download Citation

V. N. Glushkov and Artyom Y. Tsaune "State-specific perturbational treatment for correlation energy of open-shell systems", Proc. SPIE 3090, 12th Symposium and School on High-Resolution Molecular Spectroscopy, (3 March 1997); https://doi.org/10.1117/12.267737

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