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A note on the convergence of multiconfigurational many‐body perturbation theory
Author(s) -
Iijima Naoto,
Saika A.
Publication year - 1985
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560270413
Subject(s) - perturbation theory (quantum mechanics) , convergence (economics) , perturbation (astronomy) , hermitian matrix , physics , extension (predicate logic) , space (punctuation) , mathematical physics , quantum mechanics , statistical physics , mathematics , theoretical physics , computer science , economics , programming language , economic growth , operating system
The convergence of multiconfigurational many‐body perturbation theory ( MC MBPT ) is discussed in connection with the intruder state. Its convergence properties are first examined with a fictitious three‐level system employing a Hermitian version of MC MBPT , which permits a general model space. It is then applied to the H 2 —H 2 and N 2 systems. The results suggest that a more extensive model space is likely to embrace new intruder states and the space extension be executed with due caution.