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The conjugate gradient method applied to the direct second-order minimization of energy

✍ Scribed by Ida Vandoni; Ermanno Gianinetti

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
657 KB
Volume
82
Category
Article
ISSN
0009-2614

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✦ Synopsis

The conjugate gradient method is proposed for minimizing the secondarder A&. Formulae for derivatives are expressed in a constructive way: they specify to which derivatives and with which weight each integral (belonging to a non-redundant list) contrl%utes. The case of geminal functions is fully treated. A test calculation on the BeH molecule is shown.

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