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Molecular properties and basis set quality: An approach based on information theory

โœ Scribed by G. Maroulis; M. Sana; G. Leroy


Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
557 KB
Volume
19
Category
Article
ISSN
0020-7608

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โœฆ Synopsis


Abstract

Information theory can be used to evaluate the quality of a wave function by considering its ability to give values for some observables as close as possible to the experimental ones. A new method for improving the quality of a wave function is proposed. This paper deals exclusively with the HF (X ^1^โˆ‘^+^) molecule.


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