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A simple and efficient dispersion correction to the Hartree–Fock theory

✍ Scribed by Yoshida, Tatsusada; Mashima, Akira; Sasahara, Katsunori; Chuman, Hiroshi

Book ID
121475748
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
537 KB
Volume
24
Category
Article
ISSN
0960-894X

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✍ A. K. Bhattacharya; R. K. Moitra; A. Mukherji 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 English ⚖ 336 KB

## Abstract In this communication we discuss a method of incorporating corrections to the coupled Hartree–Fock (CHF) formalism by introducing the so‐called “rearrangement effect.” In this we take account of the relaxation of the core orbitals when excitations from a starting Hartree–Fock wave funct