Can I read Degeneracy-corrected Perturbation Theory for Electronic Structure Calculations on EtoBox?

Degeneracy-corrected Perturbation Theory for Electronic Structure Calculations by Xavier Assfeld; Jan E. Almlöf; Donald G. Truhlar is a Physics and Astronomy article available to read on EtoBox.

What is Degeneracy-corrected Perturbation Theory for Electronic Structure Calculations about?

The second-order perturbative treatment of molecular electronic energies is modified in a way that takes account of near-degeneracy effects. The resulting formalism (DCPT2) is just as easy to apply as the popular second-order Meller-Plesset theory (also called second-order many-body perturbation theory) but is more accurate because it is less sensitive to near-degeneracy effects. Illustrative calculations are reported for a series of small molecules, showing significant improvement for cases with lone pairs on vicinal atoms.

Who reads Degeneracy-corrected Perturbation Theory for Electronic Structure Calculations?

Author

Xavier Assfeld; Jan E. Almlöf; Donald G. Truhlar

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

1995

Language

EN

Field

Physics and Astronomy (Physical Sciences)