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Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules

✍ Scribed by S. Wilson

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
153 KB
Volume
74
Category
Article
ISSN
0020-7608

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✦ Synopsis

Distributed basis sets of s-type Gaussian function for diatomic molecules are developed in which the disposition of the off-nucleus expansion centers are determined by a stochastic variational technique. The utility of this approach is investigated by means of prototype matrix Hartree᎐Fock calculations for the ground state of the nitrogen molecule.

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