Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals
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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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2005
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.20213