Strongly localized molecular orbitals for -quartz
نویسندگان
چکیده
منابع مشابه
Localized orbitals for molecular calculations
We present an overview of the existing localization algorithms which have been or are being used to perform quantum chemical molecular calculations that take into account electronic correlation effects. The natural distinction between intrinsic and extrinsic localization methods is explained and developed. The advantages and drawbacks of specific methods are discussed in terms of CPU time requi...
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A localization method in the framework of Ruckel MO theory which relies only on molecular topology, and which can be regarded to as the topological version of well established localization criteria, has been applied to the series of (n)annulenes. The calculations have been effected for both Ruckel and Mobius topologies, and several aspects of the resulting localized orbitals (homogeneity, equiv...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2004
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/16/41/006