✦ LIBER ✦

Multipole expansion of Cartesian Gaussian orbitals about a new origin

✍ Scribed by H. Le Rouzo

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 158 KB
Volume: 64
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)64:6<647::aid-qua1>3.0.co;2-w

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✦ Synopsis

Cartesian Gaussian orbitals CGO about one center are expanded as a series of spherical harmonics around a new origin. Radial coefficients are given in Ž . analytical form. Developments of solid harmonic Gaussian orbitals SHGO are also obtained and used to study the convergence properties of expansions of s, p, d, and f Gaussians in terms of a single dimensionless parameter .