ENGLISH

Correlation and Localization (Topics in Current Chemistry)

By Peter R. Surjan

Book information

Publisher
Springer
Year
1999
ISBN
3540657541, 9783540657545
Open Library ID
OL15470562M
Language
english
Format
PDF
Filesize
2 MB (2344863 bytes)
Edition
1
Pages
232\240
Scanned
yes
Time added
2011-08-31 04:54:40

Description

This volume contains review and research articles in a field of quantum chemical methodology: the theory of electron correlation and the localization problem. Correlation energy (i.e., the energy beyond the Hartree-Fock) plays an important role in the theoretical description of several chemical processes (reactions, excitations, ionization) while localization in quantum chemistry usually emerges as a mathematical transformation of the wave function. The connection between these two issues is provided by the need to evaluate correlation energy for larger molecules, which is much easier in terms of localized contributions. The articles selected discuss copuled cluster, perturbational and geminal-based schemes, and cover wave function as well as density based approaches.

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