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On the improvement of compact basis sets by approximated integral transforms

✍ Scribed by J. Murilo dos Santos Trevas; R. Custodio


Book ID
114141344
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
185 KB
Volume
539
Category
Article
ISSN
0166-1280

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## Abstract Semiorthogonalized orbitals are introduced as a basis of approximate __ab initio__ molecular calculations. The semiorthogonalized orbitals are obtained from the usual overlapping atomic orbitals by means of a generalized LΓΆwdin transformation. The new orbitals are characterized by two f