Title of article
Recurrence relations for calculation of the Cartesian multipole tensor
Author/Authors
Challacombe، نويسنده , , Matt and Schwegler، نويسنده , , Eric and Almlِf، نويسنده , , Jan، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1995
Pages
6
From page
67
To page
72
Abstract
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 L may be calculated in O(L4) CPU time, in contrast to current methods that scale as O(L6).
Journal title
Chemical Physics Letters
Serial Year
1995
Journal title
Chemical Physics Letters
Record number
1774308
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