Abstract
In applications of ab initio calculations to chemical problems, three levels may be distinguished:
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(i)
Studies belonging to this category furnish the assessment of the reliability of the methods for a particular problem
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(ii)
The calculations aim at confirming and supplementing the experimental results
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(iii)
The calculations yield reliable predictions of data that are not obtainable from experiment.
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© 1980 Springer-Verlag Berlin Heidelberg
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Čársky, P., Urban, M. (1980). Applications. In: Ab Initio Calculations. Lecture Notes in Chemistry, vol 16. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93140-6_5
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DOI: https://doi.org/10.1007/978-3-642-93140-6_5
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-10005-8
Online ISBN: 978-3-642-93140-6
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