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On the use of perturbation theory corrections to numerically selected MRDCI calculations

✍ Scribed by P. J. A. Ruttink; M. M. M. Van Schaik

Publisher: John Wiley and Sons
Year: 1985
Tongue: English
Weight: 502 KB
Volume: 6
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540060203

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✦ Synopsis

If numerical configuration selection procedures are used in MRDCI calculations, the full MRDCI energy may be estimated by adding energy corrections obtained by perturbation theory. Accurate results may then be obtained by including all selected CFS in the zero-order function instead of only the reference CFS.

📜 SIMILAR VOLUMES

Comment on ‘generalized potential flow t

Comment on ‘generalized potential flow theory and direct calculation of velocities applied to the numerical solution of the Navier–Stokes and the Boussinesq equations’

✍ S. Abdallah; S. Deutsch 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 123 KB

In a recent paper a generalized potential flow theory and its application to the solution of the Navier-Stokes equation are developed.' The purpose of this comment is to show that the analysis presented in that paper is in general not correct. We note that the theoretical development of Reference 1