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Localization of virtual orbitals

✍ Scribed by Ferenc Bartha; Ferenc Bogár; Ede Kapuy

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
231 KB
Volume
38
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The application of the MBPT in the localized representation requires that both the occupied and the virtual orbitals obtained by the canonical HF equation should be localized. The localization of the occupied orbitals is straightforward in general by any localization method. It is shown that by using Boys' method the localized virtual orbitals are spatially well separated and transferable not only in minimal basis sets.

📜 SIMILAR VOLUMES

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