Direct determination of multipole moments of Cartesian Gaussian functions in spherical polar coordinates

Cheol Ho Choi

doi:10.1063/1.1642597

Direct determination of multipole moments of Cartesian Gaussian functions in spherical polar coordinates

Cheol Ho Choi

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

A new way of generating the multipole moments of Cartesian Gaussian functions in spherical polar coordinates is discussed. A new set of recurrence relations for the resulting analytic integral values have also been derived. The new method furnishes a numerically efficient and simple procedure for the multipole moments. It is found that based on the fast multipole method, the results are relevant for the linear scaling quantum theories.

Original language	English
Pages (from-to)	3535-3543
Number of pages	9
Journal	Journal of Chemical Physics
Volume	120
Issue number	8
DOIs	https://doi.org/10.1063/1.1642597
State	Published - 22 Feb 2004

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title = "Direct determination of multipole moments of Cartesian Gaussian functions in spherical polar coordinates",

abstract = "A new way of generating the multipole moments of Cartesian Gaussian functions in spherical polar coordinates is discussed. A new set of recurrence relations for the resulting analytic integral values have also been derived. The new method furnishes a numerically efficient and simple procedure for the multipole moments. It is found that based on the fast multipole method, the results are relevant for the linear scaling quantum theories.",

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N2 - A new way of generating the multipole moments of Cartesian Gaussian functions in spherical polar coordinates is discussed. A new set of recurrence relations for the resulting analytic integral values have also been derived. The new method furnishes a numerically efficient and simple procedure for the multipole moments. It is found that based on the fast multipole method, the results are relevant for the linear scaling quantum theories.

AB - A new way of generating the multipole moments of Cartesian Gaussian functions in spherical polar coordinates is discussed. A new set of recurrence relations for the resulting analytic integral values have also been derived. The new method furnishes a numerically efficient and simple procedure for the multipole moments. It is found that based on the fast multipole method, the results are relevant for the linear scaling quantum theories.

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U2 - 10.1063/1.1642597

DO - 10.1063/1.1642597

M3 - Article

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VL - 120

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 8

ER -

Direct determination of multipole moments of Cartesian Gaussian functions in spherical polar coordinates

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