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Generation of a basis set for the calculation of molecular magnetic properties

✍ Scribed by Michał Jaszuński; Ludwik Adamowicz

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
335 KB
Volume
79
Category
Article
ISSN
0009-2614

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✦ Synopsis

Completeness condltlons have been appkd III thz theory of molecular magnetrc properttes to determme the best gauge for a given basis set They can smukly be used to optmuse the basis for a fLxed gauge orlgm Test results mdlclte that the gauge dependence of the calculated properties can be slgmfkantly reduced III this way

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