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Cross-entropy minimization for refinement of Gaussian basis sets

✍ Scribed by Shridhar R. Gadre; Sudhir A. Kulkarni; Indira H. Shrivastava

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 540 KB
Volume: 166
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85058-k

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✦ Synopsis

Information theoretic techniques have been applied for the refinement of Gaussian basis sets. A refined distribution has been obtained by cross-entropy minimization starting from a near Hartree-Fock quality density distribution. For this purpose, the Kullback-Leibler cross-entropy, S[&,] =jp(r) In [p(r)/p,(r)] dr, has been minimized subject to exact, theoretical or experimental, second moment constraints in position and momentum spaces. Here, p. is the starting density distribution and p is the corresponding relined one. The procedure has been applied to hydrogen, helium, lithium and beryllium atoms as test eases. Nearly all moments ( -2 through 4), in coordinate as well as momentum spaces have improved over the original ones at an average worsening of the total energy by a mere 0.04%.

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