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Recurrence relations for calculation of the Cartesian multipole tensor

✍ Scribed by Matt Challacombe; Eric Schwegler; Jan Almlöf

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
404 KB
Volume
241
Category
Article
ISSN
0009-2614

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✦ Synopsis

We demonstrate that the Cartesian multipole interaction tensor may be evaluated with recurrence relations analogous to the McMurchie-Davidson algorithm for calculation of electron repulsion integrals. With these recursion relations all elements of the Cartesian multipole tensor through order 2' may be calculated in @'(_Y4) CPU time, in contrast to current methods that scale as @(_Y6).

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