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Basis set considerations for the calculation of gradients in the lcao formalism

✍ Scribed by Jan Almlöf; Trygve Helgaker

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
287 KB
Volume
83
Category
Article
ISSN
0009-2614

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✦ Synopsis

Compact expressons are derived for the analytical gradient with a general MC SCF L.CAO wavefunction. Cancellations among the terms involved are shown to have important computational aspects, and substantial reductions of computer time may be achreved with a properly chosen basis set.

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