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
Effect of a general nonsingular transformation of the AO basis set on MO calculations of valency
β Scribed by T. Kar; L. Behera; A.B. Sannigrahi
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 519 KB
- Volume
- 163
- Category
- Article
- ISSN
- 0009-2614
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