RECURRENCE RELATIONS FOR CALCULATION OF THE CARTESIAN MULTIPOLE TENSOR

Authors
CHALLACOMBE M SCHWEGLER E ALMLOF J
Citation
M. Challacombe et al., RECURRENCE RELATIONS FOR CALCULATION OF THE CARTESIAN MULTIPOLE TENSOR, Chemical physics letters, 241(1-2), 1995, pp. 67-72
Citations number
30
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
241
Issue
1-2
Year of publication
1995
Pages
67 - 72
Database
ISI
SICI code
0009-2614(1995)241:1-2<67:RRFCOT>2.0.ZU;2-H
Abstract
We demonstrate that the Cartesian multipole interaction tenser may be evaluated with recurrence relations analogous to the McMurchie-Davidso n algorithm for calculation of electron repulsion integrals. With thes e recursion relations all elements of the Cartesian multipole tenser t hrough order L may be calculated in O(L(4)) CPU time, in contrast to c urrent methods that scale as O(L(6)).